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

C25H18ClN5O3S — CID 23831861

IUPAC[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C25H18ClN5O3S/c1-14(23(32)31-25-30-21(13-35-25)17-6-2-3-7-18(17)26)34-24(33)15-8-9-19-20(11-15)29-22(28-19)16-5-4-10-27-12-16/h2-14H,1H3,(H,28,29)(H,30,31,32)
InChIKeyIMILNYCJJHISGW-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.59
Rot. Bonds6

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

[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23831861) has the molecular formula C25H18ClN5O3S and a molecular weight of 503.97 g/mol. Its IUPAC name is [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
PubChem CID23831861
Molecular FormulaC25H18ClN5O3S
Molecular Weight503.97 g/mol
Exact Mass503.08
IUPAC Name[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C25H18ClN5O3S/c1-14(23(32)31-25-30-21(13-35-25)17-6-2-3-7-18(17)26)34-24(33)15-8-9-19-20(11-15)29-22(28-19)16-5-4-10-27-12-16/h2-14H,1H3,(H,28,29)(H,30,31,32)
InChIKeyIMILNYCJJHISGW-UHFFFAOYSA-N
XLogP5.59
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[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-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972042
[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-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25049573
[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23944281
[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23944031
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831376
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23831861) is [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is CC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is IMILNYCJJHISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O3S/c1-14(23(32)31-25-30-21(13-35-25)17-6-2-3-7-18(17)26)34-24(33)15-8-9-19-20(11-15)29-22(28-19)16-5-4-10-27-12-16/h2-14H,1H3,(H,28,29)(H,30,31,32).
What are the key properties of [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 503.97 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).