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

C12H9Cl2NO2S — CID 113306371

IUPACmethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C12H9Cl2NO2S/c1-6-10(12(16)17-2)15-11(18-6)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3
InChIKeyQXGKJLOAQPSDPU-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.21
Rot. Bonds2

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

methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 113306371) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID113306371
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C12H9Cl2NO2S/c1-6-10(12(16)17-2)15-11(18-6)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3
InChIKeyQXGKJLOAQPSDPU-UHFFFAOYSA-N
XLogP4.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502
methyl 2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306376
methyl 2-(2,6-dimethyl-4-pyridinyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 107502186
methyl 5-methyl-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 22494233
methyl 5-amino-2-(4-chloro-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199703
methyl 2-(5-chloro-3-pyridinyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 122476562
methyl 2-(5-chlorothiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422274
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306372
methyl 2-(3-chloro-2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306543
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate (CID 113306371) is methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)sc1C.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is QXGKJLOAQPSDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-6-10(12(16)17-2)15-11(18-6)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 302.18 g/mol, XLogP of 4.21, 2 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)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).