(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H19BrClN3O2S — CID 1128911

About (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1128911) has the molecular formula C20H19BrClN3O2S and a molecular weight of 480.82 g/mol. Its IUPAC name is (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 1128911
• Molecular Formula: C20H19BrClN3O2S
• Molecular Weight: 480.82 g/mol
• Exact Mass: 479.01
• IUPAC Name: (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C20H19BrClN3O2S/c1-3-25-18(26)11-17(19(27)23-14-8-5-13(21)6-9-14)28-20(25)24-15-7-4-12(2)16(22)10-15/h4-10,17H,3,11H2,1-2H3,(H,23,27)/b24-20-/t17-/m0/s1
• InChIKey: TYISBNORCPBVGG-DJUDNFEDSA-N
• XLogP: 5.39
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.82
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1128911) is (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(Cl)c1.

What is the InChIKey of (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is TYISBNORCPBVGG-DJUDNFEDSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S/c1-3-25-18(26)11-17(19(27)23-14-8-5-13(21)6-9-14)28-20(25)24-15-7-4-12(2)16(22)10-15/h4-10,17H,3,11H2,1-2H3,(H,23,27)/b24-20-/t17-/m0/s1.

What are the key properties of (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 480.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1128911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).