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

C19H15Cl2F2N3O3S — CID 3917428

IUPAC3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/N=C1\SC(C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C19H15Cl2F2N3O3S/c1-24-18-26(11-6-8-12(9-7-11)29-19(21,22)23)16(27)10-15(30-18)17(28)25-14-5-3-2-4-13(14)20/h2-9,15H,10H2,1H3,(H,25,28)/b24-18-
InChIKeyJGYPKORULUNXDP-MOHJPFBDSA-N
MW474.32 g/mol
LogP4.97
Rot. Bonds5

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

3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3917428) has the molecular formula C19H15Cl2F2N3O3S and a molecular weight of 474.32 g/mol. Its IUPAC name is 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3917428
Molecular FormulaC19H15Cl2F2N3O3S
Molecular Weight474.32 g/mol
Exact Mass473.02
IUPAC Name3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/N=C1\SC(C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C19H15Cl2F2N3O3S/c1-24-18-26(11-6-8-12(9-7-11)29-19(21,22)23)16(27)10-15(30-18)17(28)25-14-5-3-2-4-13(14)20/h2-9,15H,10H2,1H3,(H,25,28)/b24-18-
InChIKeyJGYPKORULUNXDP-MOHJPFBDSA-N
XLogP4.97
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3917428) is 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide is C/N=C1\SC(C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is JGYPKORULUNXDP-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H15Cl2F2N3O3S/c1-24-18-26(11-6-8-12(9-7-11)29-19(21,22)23)16(27)10-15(30-18)17(28)25-14-5-3-2-4-13(14)20/h2-9,15H,10H2,1H3,(H,25,28)/b24-18-.
What are the key properties of 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide?
3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 474.32 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[chloro(difluoro)methoxy]phenyl]-N-(2-chlorophenyl)-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3917428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).