2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid

C21H13FN4O2S — CID 162117308

IUPAC2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid
SMILES[C-]#[N+]c1ccc(-n2c(=S)n(-c3ccc(C(=O)O)c(F)c3)c3cccnc32)cc1C
InChIInChI=1S/C21H13FN4O2S/c1-12-10-13(6-8-17(12)23-2)26-19-18(4-3-9-24-19)25(21(26)29)14-5-7-15(20(27)28)16(22)11-14/h3-11H,1H3,(H,27,28)
InChIKeyJDWSZEVXNLYXNW-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.24
Rot. Bonds3

About 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid

2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid (PubChem CID 162117308) has the molecular formula C21H13FN4O2S and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid
PubChem CID162117308
Molecular FormulaC21H13FN4O2S
Molecular Weight404.43 g/mol
Exact Mass404.07
IUPAC Name2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid
SMILES[C-]#[N+]c1ccc(-n2c(=S)n(-c3ccc(C(=O)O)c(F)c3)c3cccnc32)cc1C
InChIInChI=1S/C21H13FN4O2S/c1-12-10-13(6-8-17(12)23-2)26-19-18(4-3-9-24-19)25(21(26)29)14-5-7-15(20(27)28)16(22)11-14/h3-11H,1H3,(H,27,28)
InChIKeyJDWSZEVXNLYXNW-UHFFFAOYSA-N
XLogP5.24
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide
CID 155606055
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid
CID 148658463
4-(2,6-dimethyl-4-oxo-1-pyridinyl)-2-fluorobenzoic acid
CID 107796660
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate
CID 161413085
4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene
CID 159263392
2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide
CID 158329778
1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 158549831
1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
CID 157464162
1-(3-fluoro-4-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541225
3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 158812291
2,4-difluoro-5-isocyano-3-methylbenzoic acid
CID 59875259
acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide
CID 159779097

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid (CID 162117308) is 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid is [C-]#[N+]c1ccc(-n2c(=S)n(-c3ccc(C(=O)O)c(F)c3)c3cccnc32)cc1C.
What is the InChIKey of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid?
The InChIKey is JDWSZEVXNLYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O2S/c1-12-10-13(6-8-17(12)23-2)26-19-18(4-3-9-24-19)25(21(26)29)14-5-7-15(20(27)28)16(22)11-14/h3-11H,1H3,(H,27,28).
What are the key properties of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid?
2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid has a molecular weight of 404.43 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 162117308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).