2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid

C12H9NO3S — CID 4167044

IUPAC2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cccs2)cc1O
InChIInChI=1S/C12H9NO3S/c14-11-6-8(3-4-10(11)12(15)16)13-7-9-2-1-5-17-9/h1-7,14H,(H,15,16)/b13-7+
InChIKeyIRKDYMSWCNSRHN-NTUHNPAUSA-N
MW247.28 g/mol
LogP2.90
Rot. Bonds3

About 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid

2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid (PubChem CID 4167044) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid
PubChem CID4167044
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cccs2)cc1O
InChIInChI=1S/C12H9NO3S/c14-11-6-8(3-4-10(11)12(15)16)13-7-9-2-1-5-17-9/h1-7,14H,(H,15,16)/b13-7+
InChIKeyIRKDYMSWCNSRHN-NTUHNPAUSA-N
XLogP2.90
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid?
The IUPAC name of 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid (CID 4167044) is 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid is O=C(O)c1ccc(/N=C/c2cccs2)cc1O.
What is the InChIKey of 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid?
The InChIKey is IRKDYMSWCNSRHN-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-11-6-8(3-4-10(11)12(15)16)13-7-9-2-1-5-17-9/h1-7,14H,(H,15,16)/b13-7+.
What are the key properties of 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid?
2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid is sourced from PubChem (CID 4167044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).