[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C29H26N4O4S — CID 23803164

IUPAC[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)OC(=O)c3ccccc3-c3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C29H26N4O4S/c1-3-25(27(34)33-29-32-24(17-38-29)18-13-15-19(16-14-18)36-4-2)37-28(35)21-10-6-5-9-20(21)26-30-22-11-7-8-12-23(22)31-26/h5-17,25H,3-4H2,1-2H3,(H,30,31)(H,32,33,34)
InChIKeyMVBAGDUSRNSOJF-UHFFFAOYSA-N
MW526.62 g/mol
LogP6.33
Rot. Bonds9

About [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23803164) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23803164
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)OC(=O)c3ccccc3-c3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C29H26N4O4S/c1-3-25(27(34)33-29-32-24(17-38-29)18-13-15-19(16-14-18)36-4-2)37-28(35)21-10-6-5-9-20(21)26-30-22-11-7-8-12-23(22)31-26/h5-17,25H,3-4H2,1-2H3,(H,30,31)(H,32,33,34)
InChIKeyMVBAGDUSRNSOJF-UHFFFAOYSA-N
XLogP6.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23859888
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860258
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25048992
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802715
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119711324
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943642

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23803164) is [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCOc1ccc(-c2csc(NC(=O)C(CC)OC(=O)c3ccccc3-c3nc4ccccc4[nH]3)n2)cc1.
What is the InChIKey of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is MVBAGDUSRNSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-3-25(27(34)33-29-32-24(17-38-29)18-13-15-19(16-14-18)36-4-2)37-28(35)21-10-6-5-9-20(21)26-30-22-11-7-8-12-23(22)31-26/h5-17,25H,3-4H2,1-2H3,(H,30,31)(H,32,33,34).
What are the key properties of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 526.62 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23803164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).