methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate

C12H9ClF2N2O3S — CID 60824952

IUPACmethyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(OC(F)F)cc2)nc1Cl
InChIInChI=1S/C12H9ClF2N2O3S/c1-19-10(18)8-9(13)17-12(21-8)16-6-2-4-7(5-3-6)20-11(14)15/h2-5,11H,1H3,(H,16,17)
InChIKeyLGHAERVSKMOUPD-UHFFFAOYSA-N
MW334.73 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate (PubChem CID 60824952) has the molecular formula C12H9ClF2N2O3S and a molecular weight of 334.73 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate
PubChem CID60824952
Molecular FormulaC12H9ClF2N2O3S
Molecular Weight334.73 g/mol
Exact Mass334.00
IUPAC Namemethyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(OC(F)F)cc2)nc1Cl
InChIInChI=1S/C12H9ClF2N2O3S/c1-19-10(18)8-9(13)17-12(21-8)16-6-2-4-7(5-3-6)20-11(14)15/h2-5,11H,1H3,(H,16,17)
InChIKeyLGHAERVSKMOUPD-UHFFFAOYSA-N
XLogP3.93
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-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-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate (CID 60824952) is methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(OC(F)F)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
The InChIKey is LGHAERVSKMOUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3S/c1-19-10(18)8-9(13)17-12(21-8)16-6-2-4-7(5-3-6)20-11(14)15/h2-5,11H,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate has a molecular weight of 334.73 g/mol, XLogP of 3.93, 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-[4-(difluoromethoxy)anilino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60824952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).