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

C22H18F3N3O2S — CID 11503208

IUPAC3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C22H18F3N3O2S/c1-13-19(31-21(27-13)15-4-6-16(7-5-15)22(23,24)25)11-28-12-26-17-8-2-14(10-18(17)28)3-9-20(29)30/h2,4-8,10,12H,3,9,11H2,1H3,(H,29,30)
InChIKeyFUSCRCRPXCUZDD-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.55
Rot. Bonds6

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

3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid (PubChem CID 11503208) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid
PubChem CID11503208
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C22H18F3N3O2S/c1-13-19(31-21(27-13)15-4-6-16(7-5-15)22(23,24)25)11-28-12-26-17-8-2-14(10-18(17)28)3-9-20(29)30/h2,4-8,10,12H,3,9,11H2,1H3,(H,29,30)
InChIKeyFUSCRCRPXCUZDD-UHFFFAOYSA-N
XLogP5.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid (CID 11503208) is 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is FUSCRCRPXCUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-13-19(31-21(27-13)15-4-6-16(7-5-15)22(23,24)25)11-28-12-26-17-8-2-14(10-18(17)28)3-9-20(29)30/h2,4-8,10,12H,3,9,11H2,1H3,(H,29,30).
What are the key properties of 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid?
3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 445.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 11503208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).