4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid

C16H11NO2S2 — CID 3380380

IUPAC4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3ccsc3)s2)cc1
InChIInChI=1S/C16H11NO2S2/c18-16(19)11-1-3-13(4-2-11)17-9-14-5-6-15(21-14)12-7-8-20-10-12/h1-10H,(H,18,19)/b17-9+
InChIKeyKWCBBLLGPCNLQO-RQZCQDPDSA-N
MW313.40 g/mol
LogP4.93
Rot. Bonds4

About 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid

4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid (PubChem CID 3380380) has the molecular formula C16H11NO2S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid
PubChem CID3380380
Molecular FormulaC16H11NO2S2
Molecular Weight313.40 g/mol
Exact Mass313.02
IUPAC Name4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3ccsc3)s2)cc1
InChIInChI=1S/C16H11NO2S2/c18-16(19)11-1-3-13(4-2-11)17-9-14-5-6-15(21-14)12-7-8-20-10-12/h1-10H,(H,18,19)/b17-9+
InChIKeyKWCBBLLGPCNLQO-RQZCQDPDSA-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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Related Compounds

4-{(2E)-2-[(3-methylthien-2-yl)methylene]hydrazino}benzoic acid
CID 9625603
4-(2-Thienylmethyleneamino)benzoic acid
CID 308294
3-Carboxy-N-(2-thenylidene)aniline
CID 964859
4-[(2,2'-Bithien-5-ylmethylene)amino]benzoic acid
CID 2842969
(Z)-4-(((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)amino)benzoic acid
CID 744656
Methyl 4-[(2-thienylmethylene)amino]benzoate
CID 681332
propyl 4-{[(E)-(5-methylthiophen-2-yl)methylidene]amino}benzoate
CID 3979255
Benzoic acid, 2-[(2-thienylmethylene)amino]-
CID 4568931
4-[(5-Nitrothiophen-2-yl)methylideneamino]benzoic acid
CID 314701
Ethyl 4-{[(5-methyl-2-thienyl)methylene]amino}benzoate
CID 623515
N,N-bis-[2-thenyl]-N-(p-carboxyphenyl)amine
CID 129808731
4-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]benzoic acid
CID 9700330

Frequently Asked Questions

What is the IUPAC name of 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid (CID 3380380) is 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2ccc(-c3ccsc3)s2)cc1.
What is the InChIKey of 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid?
The InChIKey is KWCBBLLGPCNLQO-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H11NO2S2/c18-16(19)11-1-3-13(4-2-11)17-9-14-5-6-15(21-14)12-7-8-20-10-12/h1-10H,(H,18,19)/b17-9+.
What are the key properties of 4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid?
4-[(5-thiophen-3-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-3-ylthiophen-2-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 3380380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).