(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

C14H11N3O2S — CID 69353023

IUPAC(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(-n2cnc3ccccc32)sc1/C=C/C(=O)O
InChIInChI=1S/C14H11N3O2S/c1-9-12(6-7-13(18)19)20-14(16-9)17-8-15-10-4-2-3-5-11(10)17/h2-8H,1H3,(H,18,19)/b7-6+
InChIKeySPZZGTUYADDFIB-VOTSOKGWSA-N
MW285.33 g/mol
LogP2.89
Rot. Bonds3

About (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 69353023) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID69353023
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(-n2cnc3ccccc32)sc1/C=C/C(=O)O
InChIInChI=1S/C14H11N3O2S/c1-9-12(6-7-13(18)19)20-14(16-9)17-8-15-10-4-2-3-5-11(10)17/h2-8H,1H3,(H,18,19)/b7-6+
InChIKeySPZZGTUYADDFIB-VOTSOKGWSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid
CID 114858753
1-(2-methylpyrimidin-4-yl)benzimidazole
CID 112695167
2-(benzimidazol-1-yl)-3-methylquinoxaline
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3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
4-(benzimidazol-1-yl)but-2-enoic acid
CID 76941121
3-(benzimidazol-1-yl)-2-methylbenzoic acid
CID 70364781
2-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 82235137
1-[2-(benzimidazol-1-yl)quinolin-8-yl]ethanone
CID 21020290
5-(benzimidazol-1-yl)thiophene-2-carboxamide
CID 58284917
1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone
CID 10980924
N-[4-(benzimidazol-1-yl)phenyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55686528

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 69353023) is (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(-n2cnc3ccccc32)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is SPZZGTUYADDFIB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-9-12(6-7-13(18)19)20-14(16-9)17-8-15-10-4-2-3-5-11(10)17/h2-8H,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 285.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69353023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).