5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one

C14H11N3O2S — CID 75535544

IUPAC5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ncsc1/C=C/C(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H11N3O2S/c1-8-13(20-7-15-8)5-4-12(18)9-2-3-10-11(6-9)17-14(19)16-10/h2-7H,1H3,(H2,16,17,19)/b5-4+
InChIKeySUAPFEPJVIGJIV-SNAWJCMRSA-N
MW285.33 g/mol
LogP2.52
Rot. Bonds3

About 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one

5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 75535544) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID75535544
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ncsc1/C=C/C(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H11N3O2S/c1-8-13(20-7-15-8)5-4-12(18)9-2-3-10-11(6-9)17-14(19)16-10/h2-7H,1H3,(H2,16,17,19)/b5-4+
InChIKeySUAPFEPJVIGJIV-SNAWJCMRSA-N
XLogP2.52
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24700938
1-(2-ethoxyethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 70773632
1-(2-ethoxyethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 70708783
1-(2-ethoxyethyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 70712499
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 70723038
6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one
CID 66841142
6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
CID 66841189
2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-(2-oxoimidazolidin-1-yl)benzamide
CID 72006872
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
CID 137986914
N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
CID 146088875
N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 56751992
2-oxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3-dihydrobenzimidazole-5-carboxamide
CID 56790618

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one (CID 75535544) is 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one is Cc1ncsc1/C=C/C(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SUAPFEPJVIGJIV-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-8-13(20-7-15-8)5-4-12(18)9-2-3-10-11(6-9)17-14(19)16-10/h2-7H,1H3,(H2,16,17,19)/b5-4+.
What are the key properties of 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 285.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 75535544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).