[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C29H26N4O4S — CID 23860258

IUPAC[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)n2)cc1
InChIInChI=1S/C29H26N4O4S/c1-4-36-22-12-9-19(10-13-22)25-16-38-29(32-25)33-27(34)18(3)37-28(35)21-11-14-23-24(15-21)31-26(30-23)20-7-5-17(2)6-8-20/h5-16,18H,4H2,1-3H3,(H,30,31)(H,32,33,34)
InChIKeyXHYFJRSPZIPKLX-UHFFFAOYSA-N
MW526.62 g/mol
LogP6.24
Rot. Bonds8

About [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23860258) 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-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23860258
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)n2)cc1
InChIInChI=1S/C29H26N4O4S/c1-4-36-22-12-9-19(10-13-22)25-16-38-29(32-25)33-27(34)18(3)37-28(35)21-11-14-23-24(15-21)31-26(30-23)20-7-5-17(2)6-8-20/h5-16,18H,4H2,1-3H3,(H,30,31)(H,32,33,34)
InChIKeyXHYFJRSPZIPKLX-UHFFFAOYSA-N
XLogP6.24
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943642
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802715
[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972042
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23773806
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 19173213
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972061
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831506
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831861

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23860258) is [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is CCOc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)n2)cc1.
What is the InChIKey of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is XHYFJRSPZIPKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-4-36-22-12-9-19(10-13-22)25-16-38-29(32-25)33-27(34)18(3)37-28(35)21-11-14-23-24(15-21)31-26(30-23)20-7-5-17(2)6-8-20/h5-16,18H,4H2,1-3H3,(H,30,31)(H,32,33,34).
What are the key properties of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 526.62 g/mol, XLogP of 6.24, 8 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-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23860258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).