methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate

C10H12ClF3N2O2S — CID 55009717

IUPACmethyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CC(F)(F)F)C(C)C)nc1Cl
InChIInChI=1S/C10H12ClF3N2O2S/c1-5(2)16(4-10(12,13)14)9-15-7(11)6(19-9)8(17)18-3/h5H,4H2,1-3H3
InChIKeyUPKYOFFBMMDHPS-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.36
Rot. Bonds4

About methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 55009717) has the molecular formula C10H12ClF3N2O2S and a molecular weight of 316.73 g/mol. Its IUPAC name is methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID55009717
Molecular FormulaC10H12ClF3N2O2S
Molecular Weight316.73 g/mol
Exact Mass316.03
IUPAC Namemethyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CC(F)(F)F)C(C)C)nc1Cl
InChIInChI=1S/C10H12ClF3N2O2S/c1-5(2)16(4-10(12,13)14)9-15-7(11)6(19-9)8(17)18-3/h5H,4H2,1-3H3
InChIKeyUPKYOFFBMMDHPS-UHFFFAOYSA-N
XLogP3.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate (CID 55009717) is methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(CC(F)(F)F)C(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is UPKYOFFBMMDHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O2S/c1-5(2)16(4-10(12,13)14)9-15-7(11)6(19-9)8(17)18-3/h5H,4H2,1-3H3.
What are the key properties of methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 316.73 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55009717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).