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

C22H16N2O5S — CID 91499816

IUPAC2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)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,1H2,(H,27,28)(H,24,26,29)
InChIKeyASFSQSXVVQTNFO-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.31
Rot. Bonds4

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

2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (PubChem CID 91499816) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid
PubChem CID91499816
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)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,1H2,(H,27,28)(H,24,26,29)
InChIKeyASFSQSXVVQTNFO-UHFFFAOYSA-N
XLogP2.31
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid (CID 91499816) is 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)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-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
The InChIKey is ASFSQSXVVQTNFO-UHFFFAOYSA-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,1H2,(H,27,28)(H,24,26,29).
What are the key properties of 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid?
2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid has a molecular weight of 420.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[5-[(methylidene-oxo-phenyl-λ6-sulfanyl)carbamoyl]-3-pyridinyl]ethynyl]benzoic acid is sourced from PubChem (CID 91499816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).