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

C17H9ClFN3O5S — CID 91156752

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid
SMILESO=C(O)c1c(F)ccc2c1nc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H9ClFN3O5S/c18-12-4-3-11(28-12)10-5-7(21-27-10)6-22-9-2-1-8(19)13(16(23)24)14(9)20-15(22)17(25)26/h1-5H,6H2,(H,23,24)(H,25,26)
InChIKeyBQTHHBFXZQDQKZ-UHFFFAOYSA-N
MW421.79 g/mol
LogP3.99
Rot. Bonds5

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

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid (PubChem CID 91156752) has the molecular formula C17H9ClFN3O5S and a molecular weight of 421.79 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid
PubChem CID91156752
Molecular FormulaC17H9ClFN3O5S
Molecular Weight421.79 g/mol
Exact Mass420.99
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid
SMILESO=C(O)c1c(F)ccc2c1nc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H9ClFN3O5S/c18-12-4-3-11(28-12)10-5-7(21-27-10)6-22-9-2-1-8(19)13(16(23)24)14(9)20-15(22)17(25)26/h1-5H,6H2,(H,23,24)(H,25,26)
InChIKeyBQTHHBFXZQDQKZ-UHFFFAOYSA-N
XLogP3.99
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid (CID 91156752) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid is O=C(O)c1c(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-fluorobenzimidazole-2,4-dicarboxylic acid?
The InChIKey is BQTHHBFXZQDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O5S/c18-12-4-3-11(28-12)10-5-7(21-27-10)6-22-9-2-1-8(19)13(16(23)24)14(9)20-15(22)17(25)26/h1-5H,6H2,(H,23,24)(H,25,26).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-fluorobenzimidazole-2,4-dicarboxylic acid has a molecular weight of 421.79 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluorobenzimidazole-2,4-dicarboxylic acid is sourced from PubChem (CID 91156752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).