5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

C9H9F3N2O3S — CID 114267539

IUPAC5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C9H9F3N2O3S/c1-14(3-2-9(10,11)12)7(15)5-4-13-6(18-5)8(16)17/h4H,2-3H2,1H3,(H,16,17)
InChIKeyBHZPNACJYNUCBP-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.87
Rot. Bonds4

About 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 114267539) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID114267539
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C9H9F3N2O3S/c1-14(3-2-9(10,11)12)7(15)5-4-13-6(18-5)8(16)17/h4H,2-3H2,1H3,(H,16,17)
InChIKeyBHZPNACJYNUCBP-UHFFFAOYSA-N
XLogP1.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (CID 114267539) is 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is CN(CCC(F)(F)F)C(=O)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is BHZPNACJYNUCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-14(3-2-9(10,11)12)7(15)5-4-13-6(18-5)8(16)17/h4H,2-3H2,1H3,(H,16,17).
What are the key properties of 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114267539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).