methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate

C13H10ClN3O2S — CID 62982034

IUPACmethyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)c2ccc(C#N)cc2)nc1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-17(9-5-3-8(7-15)4-6-9)13-16-11(14)10(20-13)12(18)19-2/h3-6H,1-2H3
InChIKeyBDDXQCOTAIZBPE-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 62982034) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
PubChem CID62982034
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Namemethyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)c2ccc(C#N)cc2)nc1Cl
InChIInChI=1S/C13H10ClN3O2S/c1-17(9-5-3-8(7-15)4-6-9)13-16-11(14)10(20-13)12(18)19-2/h3-6H,1-2H3
InChIKeyBDDXQCOTAIZBPE-UHFFFAOYSA-N
XLogP3.22
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-(4-cyano-N-methylanilino)-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

Related Compounds

methyl 4-chloro-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62003650
methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 60823083
methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
CID 79073332
methyl 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 54926723
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335
methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate
CID 54997228
methyl 4-chloro-2-[methyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 60843891
methyl 6-(4-cyano-N-methylanilino)pyrazine-2-carboxylate
CID 66456266
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 133431019
methyl 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-5-carboxylate
CID 61450285
2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568771

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate (CID 62982034) is methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)c2ccc(C#N)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is BDDXQCOTAIZBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-17(9-5-3-8(7-15)4-6-9)13-16-11(14)10(20-13)12(18)19-2/h3-6H,1-2H3.
What are the key properties of methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 307.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 62982034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).