2-(thiophen-2-ylmethylideneamino)benzoic acid

C12H9NO2S — CID 4568931

IUPAC2-(thiophen-2-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1cccs1
InChIInChI=1S/C12H9NO2S/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-8H,(H,14,15)/b13-8+
InChIKeySLCJMCQWOJDDLT-MDWZMJQESA-N
MW231.28 g/mol
LogP3.20
Rot. Bonds3

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

2-(thiophen-2-ylmethylideneamino)benzoic acid (PubChem CID 4568931) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylideneamino)benzoic acid.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylideneamino)benzoic acid
PubChem CID4568931
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-(thiophen-2-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1cccs1
InChIInChI=1S/C12H9NO2S/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-8H,(H,14,15)/b13-8+
InChIKeySLCJMCQWOJDDLT-MDWZMJQESA-N
XLogP3.20
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(thiophen-2-ylmethylideneamino)benzoic acid?
The IUPAC name of 2-(thiophen-2-ylmethylideneamino)benzoic acid (CID 4568931) is 2-(thiophen-2-ylmethylideneamino)benzoic acid.
What is the SMILES notation for 2-(thiophen-2-ylmethylideneamino)benzoic acid?
The canonical SMILES for 2-(thiophen-2-ylmethylideneamino)benzoic acid is O=C(O)c1ccccc1/N=C/c1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethylideneamino)benzoic acid?
The InChIKey is SLCJMCQWOJDDLT-MDWZMJQESA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-8H,(H,14,15)/b13-8+.
What are the key properties of 2-(thiophen-2-ylmethylideneamino)benzoic acid?
2-(thiophen-2-ylmethylideneamino)benzoic acid has a molecular weight of 231.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylideneamino)benzoic acid is sourced from PubChem (CID 4568931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).