2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C26H22F3N3O2S2 — CID 156849741

IUPAC2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H22F3N3O2S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)35-18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyFDTLZIZGPLGIKR-UHFFFAOYSA-N
MW529.61 g/mol
LogP8.02
Rot. Bonds8

About 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849741) has the molecular formula C26H22F3N3O2S2 and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849741
Molecular FormulaC26H22F3N3O2S2
Molecular Weight529.61 g/mol
Exact Mass529.11
IUPAC Name2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H22F3N3O2S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)35-18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyFDTLZIZGPLGIKR-UHFFFAOYSA-N
XLogP8.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849741) is 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is FDTLZIZGPLGIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)35-18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 529.61 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).