(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C27H26ClN3O4S — CID 92847626

About (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 92847626) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 92847626
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccccc2)cc1OC
• InChI: InChI=1S/C27H26ClN3O4S/c1-34-22-12-11-18(15-23(22)35-2)13-14-31-25(32)17-24(26(33)29-21-10-6-7-19(28)16-21)36-27(31)30-20-8-4-3-5-9-20/h3-12,15-16,24H,13-14,17H2,1-2H3,(H,29,33)/b30-27-/t24-/m0/s1
• InChIKey: VSZHBFYTEUTPMS-IOYDYCAWSA-N
• XLogP: 5.56
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 92847626) is (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccccc2)cc1OC.

What is the InChIKey of (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The InChIKey is VSZHBFYTEUTPMS-IOYDYCAWSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-34-22-12-11-18(15-23(22)35-2)13-14-31-25(32)17-24(26(33)29-21-10-6-7-19(28)16-21)36-27(31)30-20-8-4-3-5-9-20/h3-12,15-16,24H,13-14,17H2,1-2H3,(H,29,33)/b30-27-/t24-/m0/s1.

What are the key properties of (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 92847626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).