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

C19H16ClN3O4S — CID 3139937

IUPAC4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4S/c1-23-16(24)10-15(28-19(23)22-14-8-4-12(20)5-9-14)17(25)21-13-6-2-11(3-7-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-
InChIKeyPDSBAMZVDLWTDZ-QOCHGBHMSA-N
MW417.87 g/mol
LogP3.63
Rot. Bonds4

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

4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3139937) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID3139937
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4S/c1-23-16(24)10-15(28-19(23)22-14-8-4-12(20)5-9-14)17(25)21-13-6-2-11(3-7-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-
InChIKeyPDSBAMZVDLWTDZ-QOCHGBHMSA-N
XLogP3.63
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3139937) is 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is PDSBAMZVDLWTDZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-23-16(24)10-15(28-19(23)22-14-8-4-12(20)5-9-14)17(25)21-13-6-2-11(3-7-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-.
What are the key properties of 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 417.87 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3139937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).