2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid

C21H16F3N3O2S — CID 143069226

IUPAC2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2cc(CC(=O)O)ccc21
InChIInChI=1S/C21H16F3N3O2S/c1-12-18(30-20(26-12)14-3-5-15(6-4-14)21(22,23)24)10-27-11-25-16-8-13(9-19(28)29)2-7-17(16)27/h2-8,11H,9-10H2,1H3,(H,28,29)
InChIKeyIYBLBBRBSMEGPR-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.16
Rot. Bonds5

About 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid

2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid (PubChem CID 143069226) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid
PubChem CID143069226
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2cc(CC(=O)O)ccc21
InChIInChI=1S/C21H16F3N3O2S/c1-12-18(30-20(26-12)14-3-5-15(6-4-14)21(22,23)24)10-27-11-25-16-8-13(9-19(28)29)2-7-17(16)27/h2-8,11H,9-10H2,1H3,(H,28,29)
InChIKeyIYBLBBRBSMEGPR-UHFFFAOYSA-N
XLogP5.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid (CID 143069226) is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2cc(CC(=O)O)ccc21.
What is the InChIKey of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid?
The InChIKey is IYBLBBRBSMEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-12-18(30-20(26-12)14-3-5-15(6-4-14)21(22,23)24)10-27-11-25-16-8-13(9-19(28)29)2-7-17(16)27/h2-8,11H,9-10H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid?
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid has a molecular weight of 431.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 143069226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).