(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C27H26FN3O3S — CID 40884637

About (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 40884637) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 40884637
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• SMILES: CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1
• InChI: InChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-21(13-15-23)29-26(33)24-17-25(32)31(18-19-6-4-3-5-7-19)27(35-24)30-22-10-8-20(28)9-11-22/h3-15,24H,2,16-18H2,1H3,(H,29,33)/b30-27-/t24-/m0/s1
• InChIKey: KLBNBDZEHMILTB-IOYDYCAWSA-N
• XLogP: 5.78
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 40884637) is (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1.

What is the InChIKey of (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The InChIKey is KLBNBDZEHMILTB-IOYDYCAWSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-21(13-15-23)29-26(33)24-17-25(32)31(18-19-6-4-3-5-7-19)27(35-24)30-22-10-8-20(28)9-11-22/h3-15,24H,2,16-18H2,1H3,(H,29,33)/b30-27-/t24-/m0/s1.

What are the key properties of (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 40884637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).