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

C17H13ClF3N3O2S2 — CID 167489839

IUPAC2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)s1
InChIInChI=1S/C17H13ClF3N3O2S2/c1-7(2)12-13(10-3-4-11(18)27-10)28-16(23-12)24-14-9(15(25)26)5-8(6-22-14)17(19,20)21/h3-7H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyCELOCMWSROHGFP-UHFFFAOYSA-N
MW447.89 g/mol
LogP6.50
Rot. Bonds5

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

2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167489839) has the molecular formula C17H13ClF3N3O2S2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID167489839
Molecular FormulaC17H13ClF3N3O2S2
Molecular Weight447.89 g/mol
Exact Mass447.01
IUPAC Name2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)s1
InChIInChI=1S/C17H13ClF3N3O2S2/c1-7(2)12-13(10-3-4-11(18)27-10)28-16(23-12)24-14-9(15(25)26)5-8(6-22-14)17(19,20)21/h3-7H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyCELOCMWSROHGFP-UHFFFAOYSA-N
XLogP6.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167489839) is 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CELOCMWSROHGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S2/c1-7(2)12-13(10-3-4-11(18)27-10)28-16(23-12)24-14-9(15(25)26)5-8(6-22-14)17(19,20)21/h3-7H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chlorothiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167489839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).