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

C25H20ClF2N3O2S — CID 42591076

IUPAC(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C25H20ClF2N3O2S/c26-17-3-9-21(10-4-17)30-25-31(14-13-16-1-5-18(27)6-2-16)23(32)15-22(34-25)24(33)29-20-11-7-19(28)8-12-20/h1-12,22H,13-15H2,(H,29,33)/b30-25-/t22-/m0/s1
InChIKeyBUFNANQUHOCUTI-XNTIDICGSA-N
MW499.97 g/mol
LogP5.82
Rot. Bonds6

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

(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 42591076) has the molecular formula C25H20ClF2N3O2S and a molecular weight of 499.97 g/mol. Its IUPAC name is (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID42591076
Molecular FormulaC25H20ClF2N3O2S
Molecular Weight499.97 g/mol
Exact Mass499.09
IUPAC Name(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C25H20ClF2N3O2S/c26-17-3-9-21(10-4-17)30-25-31(14-13-16-1-5-18(27)6-2-16)23(32)15-22(34-25)24(33)29-20-11-7-19(28)8-12-20/h1-12,22H,13-15H2,(H,29,33)/b30-25-/t22-/m0/s1
InChIKeyBUFNANQUHOCUTI-XNTIDICGSA-N
XLogP5.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3503999
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3400044
2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3269422
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201331
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3447000
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638157
methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40927200
3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4183045
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98102215
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 42591076) is (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1.
What is the InChIKey of (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is BUFNANQUHOCUTI-XNTIDICGSA-N. The full InChI is InChI=1S/C25H20ClF2N3O2S/c26-17-3-9-21(10-4-17)30-25-31(14-13-16-1-5-18(27)6-2-16)23(32)15-22(34-25)24(33)29-20-11-7-19(28)8-12-20/h1-12,22H,13-15H2,(H,29,33)/b30-25-/t22-/m0/s1.
What are the key properties of (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 499.97 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 42591076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).