2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid

C13H11NO4S — CID 135460686

IUPAC2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid
SMILESC/C(=N\c1ccccc1C(=O)O)C1=C(O)CSC1=O
InChIInChI=1S/C13H11NO4S/c1-7(11-10(15)6-19-13(11)18)14-9-5-3-2-4-8(9)12(16)17/h2-5,15H,6H2,1H3,(H,16,17)/b14-7+
InChIKeyUGEUMMZZELFPHO-VGOFMYFVSA-N
MW277.30 g/mol
LogP2.56
Rot. Bonds3

About 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid

2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid (PubChem CID 135460686) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid
PubChem CID135460686
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid
SMILESC/C(=N\c1ccccc1C(=O)O)C1=C(O)CSC1=O
InChIInChI=1S/C13H11NO4S/c1-7(11-10(15)6-19-13(11)18)14-9-5-3-2-4-8(9)12(16)17/h2-5,15H,6H2,1H3,(H,16,17)/b14-7+
InChIKeyUGEUMMZZELFPHO-VGOFMYFVSA-N
XLogP2.56
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(3-hydroxy-5-oxo-2H-furan-4-yl)ethylideneamino]benzoate
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CID 46708443
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
sodium;2-hydroxybenzoic acid;acetate
CID 174935764
2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 125454343
2-hydroxybenzoic acid;methyl acetate
CID 157381538
2-(sulfonylamino)benzoic acid
CID 19737501
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CID 160861167
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid?
The IUPAC name of 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid (CID 135460686) is 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid.
What is the SMILES notation for 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid?
The canonical SMILES for 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid is C/C(=N\c1ccccc1C(=O)O)C1=C(O)CSC1=O.
What is the InChIKey of 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid?
The InChIKey is UGEUMMZZELFPHO-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-7(11-10(15)6-19-13(11)18)14-9-5-3-2-4-8(9)12(16)17/h2-5,15H,6H2,1H3,(H,16,17)/b14-7+.
What are the key properties of 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid?
2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxy-5-oxo-2H-thiophen-4-yl)ethylideneamino]benzoic acid is sourced from PubChem (CID 135460686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).