methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate

C7H7ClF2N2O2S — CID 79099695

IUPACmethyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(F)F)nc1Cl
InChIInChI=1S/C7H7ClF2N2O2S/c1-14-6(13)4-5(8)12-7(15-4)11-2-3(9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyOUWBSPBEBMHNSU-UHFFFAOYSA-N
MW256.66 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate (PubChem CID 79099695) has the molecular formula C7H7ClF2N2O2S and a molecular weight of 256.66 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
PubChem CID79099695
Molecular FormulaC7H7ClF2N2O2S
Molecular Weight256.66 g/mol
Exact Mass255.99
IUPAC Namemethyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(F)F)nc1Cl
InChIInChI=1S/C7H7ClF2N2O2S/c1-14-6(13)4-5(8)12-7(15-4)11-2-3(9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyOUWBSPBEBMHNSU-UHFFFAOYSA-N
XLogP2.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate (CID 79099695) is methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is OUWBSPBEBMHNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O2S/c1-14-6(13)4-5(8)12-7(15-4)11-2-3(9)10/h3H,2H2,1H3,(H,11,12).
What are the key properties of methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 256.66 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79099695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).