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

C9H10ClF3N2O3S — CID 107482200

IUPACmethyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCO)CC(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2O3S/c1-18-7(17)5-6(10)14-8(19-5)15(2-3-16)4-9(11,12)13/h16H,2-4H2,1H3
InChIKeyNDPQWJBIWPDEHG-UHFFFAOYSA-N
MW318.70 g/mol
LogP1.94
Rot. Bonds5

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

methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 107482200) has the molecular formula C9H10ClF3N2O3S and a molecular weight of 318.70 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID107482200
Molecular FormulaC9H10ClF3N2O3S
Molecular Weight318.70 g/mol
Exact Mass318.01
IUPAC Namemethyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCO)CC(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2O3S/c1-18-7(17)5-6(10)14-8(19-5)15(2-3-16)4-9(11,12)13/h16H,2-4H2,1H3
InChIKeyNDPQWJBIWPDEHG-UHFFFAOYSA-N
XLogP1.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate (CID 107482200) is methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(CCO)CC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NDPQWJBIWPDEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O3S/c1-18-7(17)5-6(10)14-8(19-5)15(2-3-16)4-9(11,12)13/h16H,2-4H2,1H3.
What are the key properties of methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 318.70 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 107482200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).