3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid

C25H21F3N2O2S2 — CID 10174482

IUPAC3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(CC(C(=O)O)n2cccc2)cc1
InChIInChI=1S/C25H21F3N2O2S2/c1-16-22(34-23(29-16)18-6-8-19(9-7-18)25(26,27)28)15-33-20-10-4-17(5-11-20)14-21(24(31)32)30-12-2-3-13-30/h2-13,21H,14-15H2,1H3,(H,31,32)
InChIKeyNFDFSOZRWGDDMV-UHFFFAOYSA-N
MW502.58 g/mol
LogP7.10
Rot. Bonds8

About 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid

3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 10174482) has the molecular formula C25H21F3N2O2S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID10174482
Molecular FormulaC25H21F3N2O2S2
Molecular Weight502.58 g/mol
Exact Mass502.10
IUPAC Name3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(CC(C(=O)O)n2cccc2)cc1
InChIInChI=1S/C25H21F3N2O2S2/c1-16-22(34-23(29-16)18-6-8-19(9-7-18)25(26,27)28)15-33-20-10-4-17(5-11-20)14-21(24(31)32)30-12-2-3-13-30/h2-13,21H,14-15H2,1H3,(H,31,32)
InChIKeyNFDFSOZRWGDDMV-UHFFFAOYSA-N
XLogP7.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 10174482) is 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(CC(C(=O)O)n2cccc2)cc1.
What is the InChIKey of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is NFDFSOZRWGDDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S2/c1-16-22(34-23(29-16)18-6-8-19(9-7-18)25(26,27)28)15-33-20-10-4-17(5-11-20)14-21(24(31)32)30-12-2-3-13-30/h2-13,21H,14-15H2,1H3,(H,31,32).
What are the key properties of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 502.58 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 10174482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).