methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate
TL;DR: methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate (CAS 400064-85-9) is a chemical compound with molecular formula C13H12F3N3O3S and molecular weight 347.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-acetamido-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoropropanoate
Also Known As: methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate, (S)-methyl 2-acetamido-2-(benzo[d]thiazol-2-ylamino)-3,3,3-trifluoropropanoate, methyl 2-(acetylamino)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoropropanoate, methyl 2-acetamido-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoropropanoate
| Molecular Formula | C13H12F3N3O3S |
|---|---|
| Molecular Weight | 347.06 g/mol |
| LogP | 2.2759 |
| Topological Polar Surface Area | 80.32 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 347.05515 |
| Heavy Atoms | 23 |
| Complexity | 713.63025 |
Chemical Identifiers
| CAS Number | 400064-85-9 |
|---|---|
| SMILES | CC(=O)NC(C(=O)OC)(C(F)(F)F)NC1=NC2=CC=CC=C2S1 |
Product Overview
methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate (CAS 400064-85-9), with molecular formula C13H12F3N3O3S and molecular weight 347.06 g/mol. IUPAC: methyl 2-acetamido-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoropropanoate.
Chemical Property Profile of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate
Property Insights of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate
The XLogP value of 2.2759 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate. The TPSA of 80.32 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate. Following Lipinski's Rule of Five, methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate?
The CAS number of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate is 400064-85-9.
What is the molecular formula of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate?
The molecular formula of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate is C13H12F3N3O3S.
What is the molecular weight of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate?
The molecular weight of methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate is 347.06 g/mol.
Where can I buy methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate?
You can request a quote for methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-(acetylamino)-N-1,3-benzothiazol-2-yl-3,3,3-trifluoroalaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.