2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid

C16H12F2N2O3S — CID 46259255

IUPAC2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid
SMILESCC(=O)/C(=N/Nc1ccc(F)cc1F)Sc1ccccc1C(=O)O
InChIInChI=1S/C16H12F2N2O3S/c1-9(21)15(20-19-13-7-6-10(17)8-12(13)18)24-14-5-3-2-4-11(14)16(22)23/h2-8,19H,1H3,(H,22,23)/b20-15-
InChIKeyDBDOLMLROLFCHZ-HKWRFOASSA-N
MW350.35 g/mol
LogP3.77
Rot. Bonds5

About 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid

2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid (PubChem CID 46259255) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid
PubChem CID46259255
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid
SMILESCC(=O)/C(=N/Nc1ccc(F)cc1F)Sc1ccccc1C(=O)O
InChIInChI=1S/C16H12F2N2O3S/c1-9(21)15(20-19-13-7-6-10(17)8-12(13)18)24-14-5-3-2-4-11(14)16(22)23/h2-8,19H,1H3,(H,22,23)/b20-15-
InChIKeyDBDOLMLROLFCHZ-HKWRFOASSA-N
XLogP3.77
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(2,4-difluorophenyl)hydrazinylidene]propanoic acid
CID 21298987
2-[N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]naphthalen-1-ol
CID 5237787
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248668
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
5-fluoro-2-(2-fluoroanilino)benzoic acid
CID 82296808
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514
2,4-difluoro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]aniline
CID 9058434
4-fluoro-2-(2-methylsulfanylphenyl)benzoic acid
CID 53226362
2-(benzhydrylamino)-5-fluorobenzoic acid
CID 71762912
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2,4-difluoroaniline
CID 9058365

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid (CID 46259255) is 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid is CC(=O)/C(=N/Nc1ccc(F)cc1F)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid?
The InChIKey is DBDOLMLROLFCHZ-HKWRFOASSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c1-9(21)15(20-19-13-7-6-10(17)8-12(13)18)24-14-5-3-2-4-11(14)16(22)23/h2-8,19H,1H3,(H,22,23)/b20-15-.
What are the key properties of 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid?
2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid has a molecular weight of 350.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-acetyl-N-(2,4-difluoroanilino)carbonimidoyl]sulfanylbenzoic acid is sourced from PubChem (CID 46259255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).