diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
TL;DR: diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate (CAS 64806-65-1) is a chemical compound with molecular formula C15H17NO4S and molecular weight 307.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate
Also Known As: BAS 01290432, BIM-0005762.P001, diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)malonate, diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate, 1,3-diethyl 2-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)propanedioate
| Molecular Formula | C15H17NO4S |
|---|---|
| Molecular Weight | 307.09 g/mol |
| LogP | 2.5663 |
| Topological Polar Surface Area | 55.84 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 307.08783 |
| Heavy Atoms | 21 |
| Complexity | 577.0914 |
Chemical Identifiers
| CAS Number | 64806-65-1 |
|---|---|
| SMILES | CCOC(=O)C(=C1N(C2=CC=CC=C2S1)C)C(=O)OCC |
Product Overview
diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate (CAS 64806-65-1), with molecular formula C15H17NO4S and molecular weight 307.09 g/mol. IUPAC: diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate.
Chemical Property Profile of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
Property Insights of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
The XLogP value of 2.5663 suggests moderate lipophilicity, balancing water solubility and membrane permeability for diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate. With a topological polar surface area (TPSA) of 55.84 Ų, diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate has 0 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 diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate?
The CAS number of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate is 64806-65-1.
What is the molecular formula of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate?
The molecular formula of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate is C15H17NO4S.
What is the molecular weight of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate?
The molecular weight of diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate is 307.09 g/mol.
Where can I buy diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate?
You can request a quote for diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.