methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate

C13H11Cl2NO2S — CID 115422892

IUPACmethyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C13H11Cl2NO2S/c1-7-12(13(17)18-2)16-11(19-7)6-8-3-4-9(14)10(15)5-8/h3-5H,6H2,1-2H3
InChIKeyXNKPDBBIZNDMBO-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.14
Rot. Bonds3

About methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115422892) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115422892
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C13H11Cl2NO2S/c1-7-12(13(17)18-2)16-11(19-7)6-8-3-4-9(14)10(15)5-8/h3-5H,6H2,1-2H3
InChIKeyXNKPDBBIZNDMBO-UHFFFAOYSA-N
XLogP4.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306371
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422857
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306535
methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 167910752
methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424318
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
methyl 2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306376
methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591
methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 115422892) is methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)sc1C.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is XNKPDBBIZNDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c1-7-12(13(17)18-2)16-11(19-7)6-8-3-4-9(14)10(15)5-8/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 316.21 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).