4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid

C16H11NO3S — CID 744656

IUPAC4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2sc3ccccc3c2O)cc1
InChIInChI=1S/C16H11NO3S/c18-15-12-3-1-2-4-13(12)21-14(15)9-17-11-7-5-10(6-8-11)16(19)20/h1-9,18H,(H,19,20)/b17-9+
InChIKeyKXHUYZJIXUMWKG-RQZCQDPDSA-N
MW297.34 g/mol
LogP4.06
Rot. Bonds3

About 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid

4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid (PubChem CID 744656) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid
PubChem CID744656
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2sc3ccccc3c2O)cc1
InChIInChI=1S/C16H11NO3S/c18-15-12-3-1-2-4-13(12)21-14(15)9-17-11-7-5-10(6-8-11)16(19)20/h1-9,18H,(H,19,20)/b17-9+
InChIKeyKXHUYZJIXUMWKG-RQZCQDPDSA-N
XLogP4.06
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid (CID 744656) is 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2sc3ccccc3c2O)cc1.
What is the InChIKey of 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid?
The InChIKey is KXHUYZJIXUMWKG-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-15-12-3-1-2-4-13(12)21-14(15)9-17-11-7-5-10(6-8-11)16(19)20/h1-9,18H,(H,19,20)/b17-9+.
What are the key properties of 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid?
4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid has a molecular weight of 297.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 744656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).