ChemDiv1_003042
TL;DR: ChemDiv1_003042 (CAS 402961-10-8) is a chemical compound with molecular formula C28H27N3O6S and molecular weight 533.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
Also Known As: ChemDiv1_003042, 4-({[(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-(phenylimino)-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid, (Z)-4-(3-(3,4-dimethoxyphenethyl)-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamido)benzoic acid, 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
| Molecular Formula | C28H27N3O6S |
|---|---|
| Molecular Weight | 533.16 g/mol |
| LogP | 4.605 |
| Topological Polar Surface Area | 117.53 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 533.16205 |
| Heavy Atoms | 38 |
| Complexity | 1344.4547 |
Chemical Identifiers
| CAS Number | 402961-10-8 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CCN2C(=O)CC(SC2=NC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)O)OC |
Product Overview
ChemDiv1_003042 (CAS 402961-10-8), with molecular formula C28H27N3O6S and molecular weight 533.16 g/mol. IUPAC: 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
Chemical Property Profile of ChemDiv1_003042
Property Insights of ChemDiv1_003042
The XLogP value of 4.605 indicates that ChemDiv1_003042 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.53 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_003042. Following Lipinski's Rule of Five, ChemDiv1_003042 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_003042?
The CAS number of ChemDiv1_003042 is 402961-10-8.
What is the molecular formula of ChemDiv1_003042?
The molecular formula of ChemDiv1_003042 is C28H27N3O6S.
What is the molecular weight of ChemDiv1_003042?
The molecular weight of ChemDiv1_003042 is 533.16 g/mol.
Where can I buy ChemDiv1_003042?
You can request a quote for ChemDiv1_003042 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_003042?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_003042 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.