2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

C13H12F3N3O2S — CID 59580482

IUPAC2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESCc1nc(-c2cccnc2)sc1N(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H12F3N3O2S/c1-8-11(19(2)12(20)21-7-13(14,15)16)22-10(18-8)9-4-3-5-17-6-9/h3-6H,7H2,1-2H3
InChIKeyXZILNBPQQVCWEC-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.65
Rot. Bonds3

About 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (PubChem CID 59580482) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
PubChem CID59580482
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESCc1nc(-c2cccnc2)sc1N(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H12F3N3O2S/c1-8-11(19(2)12(20)21-7-13(14,15)16)22-10(18-8)9-4-3-5-17-6-9/h3-6H,7H2,1-2H3
InChIKeyXZILNBPQQVCWEC-UHFFFAOYSA-N
XLogP3.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (CID 59580482) is 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is Cc1nc(-c2cccnc2)sc1N(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The InChIKey is XZILNBPQQVCWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-8-11(19(2)12(20)21-7-13(14,15)16)22-10(18-8)9-4-3-5-17-6-9/h3-6H,7H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate has a molecular weight of 331.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 59580482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).