methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate

C13H13ClN2O3S — CID 47256266

IUPACmethyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccccc2OC)nc1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-18-9-6-4-3-5-8(9)7-15-13-16-11(14)10(20-13)12(17)19-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyHIBOBFYCWGOUFE-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.20
Rot. Bonds5

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

methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 47256266) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID47256266
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Namemethyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccccc2OC)nc1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-18-9-6-4-3-5-8(9)7-15-13-16-11(14)10(20-13)12(17)19-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyHIBOBFYCWGOUFE-UHFFFAOYSA-N
XLogP3.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-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-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate (CID 47256266) is methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ccccc2OC)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is HIBOBFYCWGOUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-18-9-6-4-3-5-8(9)7-15-13-16-11(14)10(20-13)12(17)19-2/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 312.78 g/mol, XLogP of 3.20, 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-methoxyphenyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47256266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).