2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H11F3N2O2S — CID 57177820

IUPAC2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)Nc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H11F3N2O2S/c1-3-4(2)13-8-14-6(9(10,11)12)5(17-8)7(15)16/h4H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJGCZXLDVQLSPPK-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.07
Rot. Bonds4

About 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 57177820) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID57177820
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)Nc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H11F3N2O2S/c1-3-4(2)13-8-14-6(9(10,11)12)5(17-8)7(15)16/h4H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJGCZXLDVQLSPPK-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 57177820) is 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCC(C)Nc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JGCZXLDVQLSPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-3-4(2)13-8-14-6(9(10,11)12)5(17-8)7(15)16/h4H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 57177820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).