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

C21H20ClF2N3O4S — CID 4031930

IUPAC2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c1
InChIInChI=1S/C21H20ClF2N3O4S/c1-3-30-16-6-4-5-14(11-16)25-19(29)17-12-18(28)27(2)20(32-17)26-13-7-9-15(10-8-13)31-21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyHDDNSIPTKYGYDV-QOMWVZHYSA-N
MW483.92 g/mol
LogP4.84
Rot. Bonds7

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

2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4031930) has the molecular formula C21H20ClF2N3O4S and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4031930
Molecular FormulaC21H20ClF2N3O4S
Molecular Weight483.92 g/mol
Exact Mass483.08
IUPAC Name2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c1
InChIInChI=1S/C21H20ClF2N3O4S/c1-3-30-16-6-4-5-14(11-16)25-19(29)17-12-18(28)27(2)20(32-17)26-13-7-9-15(10-8-13)31-21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyHDDNSIPTKYGYDV-QOMWVZHYSA-N
XLogP4.84
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1414430
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539
(6S)-2-(3-chloro-4-methylphenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1421266
N-(3-ethoxyphenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
(6S)-N-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41066965
(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 40842008
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1043728
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4546956
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3453002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4031930) is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c1.
What is the InChIKey of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is HDDNSIPTKYGYDV-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O4S/c1-3-30-16-6-4-5-14(11-16)25-19(29)17-12-18(28)27(2)20(32-17)26-13-7-9-15(10-8-13)31-21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,29)/b26-20-.
What are the key properties of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 483.92 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4031930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).