4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C28H26ClN3O6S — CID 98094425

About 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 98094425) has the molecular formula C28H26ClN3O6S and a molecular weight of 568.05 g/mol. Its IUPAC name is 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 98094425
• Molecular Formula: C28H26ClN3O6S
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.12
• IUPAC Name: 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C28H26ClN3O6S/c1-37-22-12-3-17(15-23(22)38-2)13-14-32-25(33)16-24(39-28(32)31-21-10-6-19(29)7-11-21)26(34)30-20-8-4-18(5-9-20)27(35)36/h3-12,15,24H,13-14,16H2,1-2H3,(H,30,34)(H,35,36)/b31-28-/t24-/m0/s1
• InChIKey: MCXVRROGDUZYPQ-UCSRTCPSSA-N
• XLogP: 5.26
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 98094425) is 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The InChIKey is MCXVRROGDUZYPQ-UCSRTCPSSA-N. The full InChI is InChI=1S/C28H26ClN3O6S/c1-37-22-12-3-17(15-23(22)38-2)13-14-32-25(33)16-24(39-28(32)31-21-10-6-19(29)7-11-21)26(34)30-20-8-4-18(5-9-20)27(35)36/h3-12,15,24H,13-14,16H2,1-2H3,(H,30,34)(H,35,36)/b31-28-/t24-/m0/s1.

What are the key properties of 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 568.05 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 98094425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).