N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C27H20Cl2F5N3O3S — CID 4540790

About N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 4540790) has the molecular formula C27H20Cl2F5N3O3S and a molecular weight of 632.44 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 4540790
• Molecular Formula: C27H20Cl2F5N3O3S
• Molecular Weight: 632.44 g/mol
• Exact Mass: 631.05
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1
• InChI: InChI=1S/C27H20Cl2F5N3O3S/c28-18-6-4-16(5-7-18)12-13-37-23(38)15-22(24(39)35-19-8-10-21(11-9-19)40-27(29,33)34)41-25(37)36-20-3-1-2-17(14-20)26(30,31)32/h1-11,14,22H,12-13,15H2,(H,35,39)/b36-25-
• InChIKey: UIFVSWMCHRPZCR-LAKKEJQSSA-N
• XLogP: 7.73
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.44
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 4540790) is N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is UIFVSWMCHRPZCR-LAKKEJQSSA-N. The full InChI is InChI=1S/C27H20Cl2F5N3O3S/c28-18-6-4-16(5-7-18)12-13-37-23(38)15-22(24(39)35-19-8-10-21(11-9-19)40-27(29,33)34)41-25(37)36-20-3-1-2-17(14-20)26(30,31)32/h1-11,14,22H,12-13,15H2,(H,35,39)/b36-25-.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 632.44 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4540790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).