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

C27H25ClFN3O4S — CID 3626732

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

N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3626732) has the molecular formula C27H25ClFN3O4S and a molecular weight of 542.03 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3626732
• Molecular Formula: C27H25ClFN3O4S
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccccc2F)cc1OC
• InChI: InChI=1S/C27H25ClFN3O4S/c1-35-22-11-10-17(14-23(22)36-2)12-13-32-25(33)16-24(26(34)30-19-7-5-6-18(28)15-19)37-27(32)31-21-9-4-3-8-20(21)29/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,30,34)/b31-27-
• InChIKey: BWILEKRZHUCGJT-QVTSOHHYSA-N
• XLogP: 5.70
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.03
LogP ≤ 5	5.70
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 N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3626732) is N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccccc2F)cc1OC.

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

The InChIKey is BWILEKRZHUCGJT-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4S/c1-35-22-11-10-17(14-23(22)36-2)12-13-32-25(33)16-24(26(34)30-19-7-5-6-18(28)15-19)37-27(32)31-21-9-4-3-8-20(21)29/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,30,34)/b31-27-.

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

N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 542.03 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3626732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).