ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C18H20N4O3S2 — CID 2916341

IUPACethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)Sc2nc3ccccc3[nH]2)nc1C
InChIInChI=1S/C18H20N4O3S2/c1-4-13(26-18-20-11-8-6-7-9-12(11)21-18)15(23)22-17-19-10(3)14(27-17)16(24)25-5-2/h6-9,13H,4-5H2,1-3H3,(H,20,21)(H,19,22,23)
InChIKeyOVSMFUNZYWXLDL-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2916341) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2916341
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Nameethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)Sc2nc3ccccc3[nH]2)nc1C
InChIInChI=1S/C18H20N4O3S2/c1-4-13(26-18-20-11-8-6-7-9-12(11)21-18)15(23)22-17-19-10(3)14(27-17)16(24)25-5-2/h6-9,13H,4-5H2,1-3H3,(H,20,21)(H,19,22,23)
InChIKeyOVSMFUNZYWXLDL-UHFFFAOYSA-N
XLogP4.01
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(3H-benzimidazole-5-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 9110686
ethyl 4-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 2171196
2-[2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 650946
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
ethyl (5-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3,4-thiadiazol-2-yl)acetate
CID 3146175
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 4-methyl-2-(1-methylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
CID 51032684
Ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
CID 51032804
Ethyl 2-(2-benzimidazol-2-ylthioacetylamino)-6-methyl-4,5,6,7-tetrahydrothioph eno[2,3-c]pyridine-3-carboxylate
CID 1071314
Ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3184400
Ethyl 3-methylthiazolo(3,2-a)benzimidazole-2-carboxylate
CID 12289498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2916341) is ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(CC)Sc2nc3ccccc3[nH]2)nc1C.
What is the InChIKey of ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OVSMFUNZYWXLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-4-13(26-18-20-11-8-6-7-9-12(11)21-18)15(23)22-17-19-10(3)14(27-17)16(24)25-5-2/h6-9,13H,4-5H2,1-3H3,(H,20,21)(H,19,22,23).
What are the key properties of ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 404.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2916341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).