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

C26H19FN4O4S — CID 23831493

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)cc3[nH]2)cc1
InChIInChI=1S/C26H19FN4O4S/c1-34-19-9-4-16(5-10-19)24-28-20-11-6-17(12-21(20)29-24)25(33)35-13-23(32)31-26-30-22(14-36-26)15-2-7-18(27)8-3-15/h2-12,14H,13H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyZKYVWSIXLKOJBI-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.30
Rot. Bonds7

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

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23831493) has the molecular formula C26H19FN4O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23831493
Molecular FormulaC26H19FN4O4S
Molecular Weight502.53 g/mol
Exact Mass502.11
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)cc3[nH]2)cc1
InChIInChI=1S/C26H19FN4O4S/c1-34-19-9-4-16(5-10-19)24-28-20-11-6-17(12-21(20)29-24)25(33)35-13-23(32)31-26-30-22(14-36-26)15-2-7-18(27)8-3-15/h2-12,14H,13H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyZKYVWSIXLKOJBI-UHFFFAOYSA-N
XLogP5.30
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23831493) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)cc3[nH]2)cc1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is ZKYVWSIXLKOJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S/c1-34-19-9-4-16(5-10-19)24-28-20-11-6-17(12-21(20)29-24)25(33)35-13-23(32)31-26-30-22(14-36-26)15-2-7-18(27)8-3-15/h2-12,14H,13H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).