4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid

C21H12ClN3O2S — CID 154730831

IUPAC4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H12ClN3O2S/c22-15-5-7-17-18(10-15)25-20(24-17)14(11-23)9-16-6-8-19(28-16)12-1-3-13(4-2-12)21(26)27/h1-10H,(H,24,25)(H,26,27)/b14-9+
InChIKeyKCRGBCOERUHZLY-NTEUORMPSA-N
MW405.87 g/mol
LogP5.71
Rot. Bonds4

About 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid

4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid (PubChem CID 154730831) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
PubChem CID154730831
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.87 g/mol
Exact Mass405.03
IUPAC Name4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H12ClN3O2S/c22-15-5-7-17-18(10-15)25-20(24-17)14(11-23)9-16-6-8-19(28-16)12-1-3-13(4-2-12)21(26)27/h1-10H,(H,24,25)(H,26,27)/b14-9+
InChIKeyKCRGBCOERUHZLY-NTEUORMPSA-N
XLogP5.71
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126024191
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
CID 137269797
(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135581319
4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3968759
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3393102
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid (CID 154730831) is 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid?
The InChIKey is KCRGBCOERUHZLY-NTEUORMPSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-15-5-7-17-18(10-15)25-20(24-17)14(11-23)9-16-6-8-19(28-16)12-1-3-13(4-2-12)21(26)27/h1-10H,(H,24,25)(H,26,27)/b14-9+.
What are the key properties of 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid?
4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid has a molecular weight of 405.87 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 154730831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).