2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C23H18F3N3O2S2 — CID 156849104

IUPAC2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H18F3N3O2S2/c1-12(2)19-18(14-7-5-13(6-8-14)17-4-3-9-32-17)28-22(33-19)29-20-16(21(30)31)10-15(11-27-20)23(24,25)26/h3-12H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyROSAVLNBOVBADP-UHFFFAOYSA-N
MW489.54 g/mol
LogP7.52
Rot. Bonds6

About 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849104) has the molecular formula C23H18F3N3O2S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849104
Molecular FormulaC23H18F3N3O2S2
Molecular Weight489.54 g/mol
Exact Mass489.08
IUPAC Name2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H18F3N3O2S2/c1-12(2)19-18(14-7-5-13(6-8-14)17-4-3-9-32-17)28-22(33-19)29-20-16(21(30)31)10-15(11-27-20)23(24,25)26/h3-12H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyROSAVLNBOVBADP-UHFFFAOYSA-N
XLogP7.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849104) is 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1.
What is the InChIKey of 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ROSAVLNBOVBADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S2/c1-12(2)19-18(14-7-5-13(6-8-14)17-4-3-9-32-17)28-22(33-19)29-20-16(21(30)31)10-15(11-27-20)23(24,25)26/h3-12H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 489.54 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propan-2-yl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).