(6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C27H26ClN3O5S — CID 98060494

About (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 98060494) has the molecular formula C27H26ClN3O5S and a molecular weight of 540.04 g/mol. Its IUPAC name is (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 98060494
• Molecular Formula: C27H26ClN3O5S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.13
• IUPAC Name: (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H26ClN3O5S/c1-34-21-10-8-19(9-11-21)30-27-31(16-17-7-12-22(35-2)23(13-17)36-3)25(32)15-24(37-27)26(33)29-20-6-4-5-18(28)14-20/h4-14,24H,15-16H2,1-3H3,(H,29,33)/b30-27-/t24-/m0/s1
• InChIKey: QZRFGNYMPDZPSW-IOYDYCAWSA-N
• XLogP: 5.53
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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 (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 98060494) is (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is QZRFGNYMPDZPSW-IOYDYCAWSA-N. The full InChI is InChI=1S/C27H26ClN3O5S/c1-34-21-10-8-19(9-11-21)30-27-31(16-17-7-12-22(35-2)23(13-17)36-3)25(32)15-24(37-27)26(33)29-20-6-4-5-18(28)14-20/h4-14,24H,15-16H2,1-3H3,(H,29,33)/b30-27-/t24-/m0/s1.

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

(6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 540.04 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 98060494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).