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

C27H21ClN4O3S — CID 23860352

IUPAC[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C27H21ClN4O3S/c1-2-23(25(33)32-27-31-22(15-36-27)18-11-5-6-12-19(18)28)35-26(34)17-10-4-3-9-16(17)24-29-20-13-7-8-14-21(20)30-24/h3-15,23H,2H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyIDOKAACABNTWKW-UHFFFAOYSA-N
MW517.01 g/mol
LogP6.58
Rot. Bonds7

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

[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23860352) has the molecular formula C27H21ClN4O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23860352
Molecular FormulaC27H21ClN4O3S
Molecular Weight517.01 g/mol
Exact Mass516.10
IUPAC Name[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C27H21ClN4O3S/c1-2-23(25(33)32-27-31-22(15-36-27)18-11-5-6-12-19(18)28)35-26(34)17-10-4-3-9-16(17)24-29-20-13-7-8-14-21(20)30-24/h3-15,23H,2H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyIDOKAACABNTWKW-UHFFFAOYSA-N
XLogP6.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23803164
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
2-bromo-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856308
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23859888
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25048992
[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-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831861
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774275
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23860352) is [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is IDOKAACABNTWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3S/c1-2-23(25(33)32-27-31-22(15-36-27)18-11-5-6-12-19(18)28)35-26(34)17-10-4-3-9-16(17)24-29-20-13-7-8-14-21(20)30-24/h3-15,23H,2H2,1H3,(H,29,30)(H,31,32,33).
What are the key properties of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 517.01 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23860352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).