2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid

C22H16N2O5S — CID 24953844

IUPAC2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(O)c(C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O5S/c1-30(29,18-5-3-2-4-6-18)24-21(26)17-11-16(13-23-14-17)8-7-15-9-10-20(25)19(12-15)22(27)28/h2-6,9-14,25H,1H3,(H,27,28)/t30-/m0/s1
InChIKeyBZJMQQSYMRVYOH-PMERELPUSA-N
MW420.45 g/mol
LogP3.18
Rot. Bonds3

About 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid

2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (PubChem CID 24953844) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
PubChem CID24953844
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(O)c(C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O5S/c1-30(29,18-5-3-2-4-6-18)24-21(26)17-11-16(13-23-14-17)8-7-15-9-10-20(25)19(12-15)22(27)28/h2-6,9-14,25H,1H3,(H,27,28)/t30-/m0/s1
InChIKeyBZJMQQSYMRVYOH-PMERELPUSA-N
XLogP3.18
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-5-[(3-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952780
(S)-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953137
(S)-5-[(2-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953138
(S)-3-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953841
(S)-5-[(4-hydroxy-3-methylphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953843
(S)-4-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953845
(S)-6-amino-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24954552
(S)-Ethyl [N-({5-[(3-hydroxyphenyl)ethynyl]pyridin-3-yl}carbonyl)-S-phenylsulfonimidoyl]acetate
CID 24954917
5-[2-(3-hydroxyphenyl)ethynyl]-N-[[2-(methylamino)-2-oxoethyl]-oxo-phenyl-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 24955272
5-[(3-hydroxyphenyl)ethynyl]-N-{[2-(methylamino)-2-oxoethyl](oxo)phenyl-lambda6-sulfanylidene}nicotinamide
CID 57657824
5-[2-(4-hydroxy-3-methylphenyl)ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 57657836
6-amino-5-[2-(4-hydroxyphenyl)ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 57657838

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (CID 24953844) is 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(O)c(C(=O)O)c2)c1)c1ccccc1.
What is the InChIKey of 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The InChIKey is BZJMQQSYMRVYOH-PMERELPUSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-30(29,18-5-3-2-4-6-18)24-21(26)17-11-16(13-23-14-17)8-7-15-9-10-20(25)19(12-15)22(27)28/h2-6,9-14,25H,1H3,(H,27,28)/t30-/m0/s1.
What are the key properties of 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid has a molecular weight of 420.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is sourced from PubChem (CID 24953844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).