(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid

C18H14ClFN2O3S — CID 1420084

IUPAC(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C18H14ClFN2O3S/c19-12-3-1-11(2-4-12)10-22-16(23)9-15(17(24)25)26-18(22)21-14-7-5-13(20)6-8-14/h1-8,15H,9-10H2,(H,24,25)/b21-18-/t15-/m0/s1
InChIKeyILMPJKSFCKNTQC-BAOKRACBSA-N
MW392.84 g/mol
LogP4.09
Rot. Bonds4

About (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid

(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 1420084) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID1420084
Molecular FormulaC18H14ClFN2O3S
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Name(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C18H14ClFN2O3S/c19-12-3-1-11(2-4-12)10-22-16(23)9-15(17(24)25)26-18(22)21-14-7-5-13(20)6-8-14/h1-8,15H,9-10H2,(H,24,25)/b21-18-/t15-/m0/s1
InChIKeyILMPJKSFCKNTQC-BAOKRACBSA-N
XLogP4.09
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.09
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

2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4309602
2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 4277202
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201331
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574868
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599
(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 1255320
(6R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 767713
(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 1239656
2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141815
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 1420084) is (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1.
What is the InChIKey of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is ILMPJKSFCKNTQC-BAOKRACBSA-N. The full InChI is InChI=1S/C18H14ClFN2O3S/c19-12-3-1-11(2-4-12)10-22-16(23)9-15(17(24)25)26-18(22)21-14-7-5-13(20)6-8-14/h1-8,15H,9-10H2,(H,24,25)/b21-18-/t15-/m0/s1.
What are the key properties of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 1420084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).