1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid

C19H11ClF3N3O6S — CID 91323145

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid
SMILESO=C(O)c1c(OCC(F)(F)F)ccc2c1nc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C19H11ClF3N3O6S/c20-13-4-3-12(33-13)11-5-8(25-32-11)6-26-9-1-2-10(31-7-19(21,22)23)14(17(27)28)15(9)24-16(26)18(29)30/h1-5H,6-7H2,(H,27,28)(H,29,30)
InChIKeyIIFQAVRBKUVAER-UHFFFAOYSA-N
MW501.83 g/mol
LogP4.79
Rot. Bonds7

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid (PubChem CID 91323145) has the molecular formula C19H11ClF3N3O6S and a molecular weight of 501.83 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid
PubChem CID91323145
Molecular FormulaC19H11ClF3N3O6S
Molecular Weight501.83 g/mol
Exact Mass501.00
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid
SMILESO=C(O)c1c(OCC(F)(F)F)ccc2c1nc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C19H11ClF3N3O6S/c20-13-4-3-12(33-13)11-5-8(25-32-11)6-26-9-1-2-10(31-7-19(21,22)23)14(17(27)28)15(9)24-16(26)18(29)30/h1-5H,6-7H2,(H,27,28)(H,29,30)
InChIKeyIIFQAVRBKUVAER-UHFFFAOYSA-N
XLogP4.79
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid
CID 68617469
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-fluoroindole-2-carboxylic acid
CID 22394421
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
CID 69112497
2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid
CID 67012662
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
CID 22939850
tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
CID 69113073
2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
CID 68561813
5-(5-chlorothiophen-2-yl)-3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-1,2-oxazole
CID 141101476
5-(5-chlorothiophen-2-yl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-1,2-oxazole
CID 141101479
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine
CID 172709954
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid
CID 23018875
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate
CID 68616858

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid (CID 91323145) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid is O=C(O)c1c(OCC(F)(F)F)ccc2c1nc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid?
The InChIKey is IIFQAVRBKUVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O6S/c20-13-4-3-12(33-13)11-5-8(25-32-11)6-26-9-1-2-10(31-7-19(21,22)23)14(17(27)28)15(9)24-16(26)18(29)30/h1-5H,6-7H2,(H,27,28)(H,29,30).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid has a molecular weight of 501.83 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid is sourced from PubChem (CID 91323145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).