4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C19H15Cl2N3O4S — CID 1041612

IUPAC4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H15Cl2N3O4S/c1-24-16(25)9-15(17(26)22-12-5-2-10(3-6-12)18(27)28)29-19(24)23-14-8-11(20)4-7-13(14)21/h2-8,15H,9H2,1H3,(H,22,26)(H,27,28)/b23-19-/t15-/m1/s1
InChIKeyZSWVEOKFTBZKTA-GUYLDNPGSA-N
MW452.32 g/mol
LogP4.28
Rot. Bonds4

About 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 1041612) has the molecular formula C19H15Cl2N3O4S and a molecular weight of 452.32 g/mol. Its IUPAC name is 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID1041612
Molecular FormulaC19H15Cl2N3O4S
Molecular Weight452.32 g/mol
Exact Mass451.02
IUPAC Name4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H15Cl2N3O4S/c1-24-16(25)9-15(17(26)22-12-5-2-10(3-6-12)18(27)28)29-19(24)23-14-8-11(20)4-7-13(14)21/h2-8,15H,9H2,1H3,(H,22,26)(H,27,28)/b23-19-/t15-/m1/s1
InChIKeyZSWVEOKFTBZKTA-GUYLDNPGSA-N
XLogP4.28
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1039360
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114306
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043
3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114323
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3139939
methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
(6S)-N-(3,4-dichlorophenyl)-3-methyl-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide
CID 7025832
2-(3-chlorophenyl)imino-N-(4-iodophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4625413
(6R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1419450
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211
2-(3-chloro-4-methylphenyl)imino-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3352123

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 1041612) is 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is ZSWVEOKFTBZKTA-GUYLDNPGSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S/c1-24-16(25)9-15(17(26)22-12-5-2-10(3-6-12)18(27)28)29-19(24)23-14-8-11(20)4-7-13(14)21/h2-8,15H,9H2,1H3,(H,22,26)(H,27,28)/b23-19-/t15-/m1/s1.
What are the key properties of 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 452.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1041612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).