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

C21H18N4O3S — CID 23831481

IUPAC[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(C)cs4)cc3[nH]2)cc1
InChIInChI=1S/C21H18N4O3S/c1-12-3-5-14(6-4-12)19-23-16-8-7-15(9-17(16)24-19)20(27)28-10-18(26)25-21-22-13(2)11-29-21/h3-9,11H,10H2,1-2H3,(H,23,24)(H,22,25,26)
InChIKeyDHOPDAUXCIPTTB-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.10
Rot. Bonds5

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

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23831481) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23831481
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(C)cs4)cc3[nH]2)cc1
InChIInChI=1S/C21H18N4O3S/c1-12-3-5-14(6-4-12)19-23-16-8-7-15(9-17(16)24-19)20(27)28-10-18(26)25-21-22-13(2)11-29-21/h3-9,11H,10H2,1-2H3,(H,23,24)(H,22,25,26)
InChIKeyDHOPDAUXCIPTTB-UHFFFAOYSA-N
XLogP4.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831506
[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
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802651
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915762
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915586
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23831481) is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(C)cs4)cc3[nH]2)cc1.
What is the InChIKey of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is DHOPDAUXCIPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-3-5-14(6-4-12)19-23-16-8-7-15(9-17(16)24-19)20(27)28-10-18(26)25-21-22-13(2)11-29-21/h3-9,11H,10H2,1-2H3,(H,23,24)(H,22,25,26).
What are the key properties of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).