4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C21H18ClF2N3O5S — CID 40971447

IUPAC4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C21H18ClF2N3O5S/c1-2-27-17(28)11-16(18(29)25-13-5-3-12(4-6-13)19(30)31)33-20(27)26-14-7-9-15(10-8-14)32-21(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)(H,30,31)/b26-20-/t16-/m0/s1
InChIKeyKKJBHEDIGYJOLB-WOYCXUPWSA-N
MW497.91 g/mol
LogP4.53
Rot. Bonds7

About 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 40971447) has the molecular formula C21H18ClF2N3O5S and a molecular weight of 497.91 g/mol. Its IUPAC name is 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID40971447
Molecular FormulaC21H18ClF2N3O5S
Molecular Weight497.91 g/mol
Exact Mass497.06
IUPAC Name4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C21H18ClF2N3O5S/c1-2-27-17(28)11-16(18(29)25-13-5-3-12(4-6-13)19(30)31)33-20(27)26-14-7-9-15(10-8-14)32-21(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)(H,30,31)/b26-20-/t16-/m0/s1
InChIKeyKKJBHEDIGYJOLB-WOYCXUPWSA-N
XLogP4.53
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
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

methyl 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039387
(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 92905527
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3993155
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 3968297
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41244452
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 40971447) is 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is KKJBHEDIGYJOLB-WOYCXUPWSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5S/c1-2-27-17(28)11-16(18(29)25-13-5-3-12(4-6-13)19(30)31)33-20(27)26-14-7-9-15(10-8-14)32-21(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)(H,30,31)/b26-20-/t16-/m0/s1.
What are the key properties of 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 497.91 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 40971447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).