ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate

C17H19N3O2S — CID 51032804

IUPACethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2nc3ccccc3n2C(C)C)nc1C
InChIInChI=1S/C17H19N3O2S/c1-5-22-17(21)14-11(4)18-16(23-14)15-19-12-8-6-7-9-13(12)20(15)10(2)3/h6-10H,5H2,1-4H3
InChIKeyFQCNMIDILQNUMB-UHFFFAOYSA-N
MW329.43 g/mol
LogP4.23
Rot. Bonds4

About ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 51032804) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID51032804
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Nameethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2nc3ccccc3n2C(C)C)nc1C
InChIInChI=1S/C17H19N3O2S/c1-5-22-17(21)14-11(4)18-16(23-14)15-19-12-8-6-7-9-13(12)20(15)10(2)3/h6-10H,5H2,1-4H3
InChIKeyFQCNMIDILQNUMB-UHFFFAOYSA-N
XLogP4.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 650946
Ethyl 2-methyl-4-(1,3-thiazol-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 156010696
Propan-2-yl 2-methyl-4-(1,3-thiazol-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 156020575
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
ethyl 2-{[2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 2916341
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3184407
Ethyl 2-(1-ethylbenzimidazol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 51032685
Ethyl 2-(1-benzylbenzimidazol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 51032805
Ethyl 2-[2-(1-methylbenzimidazol-2-yl)-1,3-thiazol-4-yl]acetate
CID 51032679
2-(1-Benzylbenzimidazol-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 51032680
Ethyl 4-methyl-2-(1-methylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
CID 51032684
Ethyl 2-(1-methylbenzimidazol-2-yl)-1,3-thiazole-4-carboxylate
CID 51032806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate (CID 51032804) is ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2nc3ccccc3n2C(C)C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is FQCNMIDILQNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-5-22-17(21)14-11(4)18-16(23-14)15-19-12-8-6-7-9-13(12)20(15)10(2)3/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 329.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51032804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).