2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate

C12H9F3N2O2S — CID 47002189

IUPAC2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate
SMILESO=C(Nc1nc(-c2ccccc2)cs1)OCC(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
InChIKeyIIPKPJLCVVWAFH-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.92
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate

2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate (PubChem CID 47002189) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate
PubChem CID47002189
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate
SMILESO=C(Nc1nc(-c2ccccc2)cs1)OCC(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
InChIKeyIIPKPJLCVVWAFH-UHFFFAOYSA-N
XLogP3.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate (CID 47002189) is 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate is O=C(Nc1nc(-c2ccccc2)cs1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is IIPKPJLCVVWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate?
2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 302.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(4-phenyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 47002189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).