4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid

C16H11NO2S2 — CID 2842969

IUPAC4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C16H11NO2S2/c18-16(19)11-3-5-12(6-4-11)17-10-13-7-8-15(21-13)14-2-1-9-20-14/h1-10H,(H,18,19)/b17-10+
InChIKeyRZBCFGOCVHRULS-LICLKQGHSA-N
MW313.40 g/mol
LogP4.93
Rot. Bonds4

About 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid

4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid (PubChem CID 2842969) has the molecular formula C16H11NO2S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid
PubChem CID2842969
Molecular FormulaC16H11NO2S2
Molecular Weight313.40 g/mol
Exact Mass313.02
IUPAC Name4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C16H11NO2S2/c18-16(19)11-3-5-12(6-4-11)17-10-13-7-8-15(21-13)14-2-1-9-20-14/h1-10H,(H,18,19)/b17-10+
InChIKeyRZBCFGOCVHRULS-LICLKQGHSA-N
XLogP4.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
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 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid (CID 2842969) is 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1.
What is the InChIKey of 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid?
The InChIKey is RZBCFGOCVHRULS-LICLKQGHSA-N. The full InChI is InChI=1S/C16H11NO2S2/c18-16(19)11-3-5-12(6-4-11)17-10-13-7-8-15(21-13)14-2-1-9-20-14/h1-10H,(H,18,19)/b17-10+.
What are the key properties of 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid?
4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 2842969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).