1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid

C11H11F3N2O3S — CID 100651064

IUPAC1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)6-5-20-7(16-6)1-4-15-8(17)10(2-3-10)9(18)19/h5H,1-4H2,(H,15,17)(H,18,19)
InChIKeyTWEUUFXIQGCSGU-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.69
Rot. Bonds5

About 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid

1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 100651064) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID100651064
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)6-5-20-7(16-6)1-4-15-8(17)10(2-3-10)9(18)19/h5H,1-4H2,(H,15,17)(H,18,19)
InChIKeyTWEUUFXIQGCSGU-UHFFFAOYSA-N
XLogP1.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 100651064) is 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NCCc2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is TWEUUFXIQGCSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-11(13,14)6-5-20-7(16-6)1-4-15-8(17)10(2-3-10)9(18)19/h5H,1-4H2,(H,15,17)(H,18,19).
What are the key properties of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 100651064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).