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

C20H15F3N4O2S2 — CID 156849058

IUPAC2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1
InChIInChI=1S/C20H15F3N4O2S2/c1-9(2)15-14(17-25-12-5-3-4-6-13(12)30-17)26-19(31-15)27-16-11(18(28)29)7-10(8-24-16)20(21,22)23/h3-9H,1-2H3,(H,28,29)(H,24,26,27)
InChIKeyLNUUXMWMOQFUAR-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.40
Rot. Bonds5

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

2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849058) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849058
Molecular FormulaC20H15F3N4O2S2
Molecular Weight464.49 g/mol
Exact Mass464.06
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1nc2ccccc2s1
InChIInChI=1S/C20H15F3N4O2S2/c1-9(2)15-14(17-25-12-5-3-4-6-13(12)30-17)26-19(31-15)27-16-11(18(28)29)7-10(8-24-16)20(21,22)23/h3-9H,1-2H3,(H,28,29)(H,24,26,27)
InChIKeyLNUUXMWMOQFUAR-UHFFFAOYSA-N
XLogP6.40
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849058) is 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-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-c1nc2ccccc2s1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is LNUUXMWMOQFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c1-9(2)15-14(17-25-12-5-3-4-6-13(12)30-17)26-19(31-15)27-16-11(18(28)29)7-10(8-24-16)20(21,22)23/h3-9H,1-2H3,(H,28,29)(H,24,26,27).
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 464.49 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).