dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate

C13H9Cl2NO4S — CID 2726506

IUPACdimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate
SMILESCOC(=O)c1snc(-c2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C13H9Cl2NO4S/c1-19-12(17)9-10(16-21-11(9)13(18)20-2)8-6(14)4-3-5-7(8)15/h3-5H,1-2H3
InChIKeyJHGVZWXNSZFNPX-UHFFFAOYSA-N
MW346.19 g/mol
LogP3.69
Rot. Bonds3

About dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate

dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate (PubChem CID 2726506) has the molecular formula C13H9Cl2NO4S and a molecular weight of 346.19 g/mol. Its IUPAC name is dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate
PubChem CID2726506
Molecular FormulaC13H9Cl2NO4S
Molecular Weight346.19 g/mol
Exact Mass344.96
IUPAC Namedimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate
SMILESCOC(=O)c1snc(-c2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C13H9Cl2NO4S/c1-19-12(17)9-10(16-21-11(9)13(18)20-2)8-6(14)4-3-5-7(8)15/h3-5H,1-2H3
InChIKeyJHGVZWXNSZFNPX-UHFFFAOYSA-N
XLogP3.69
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate (CID 2726506) is dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate is COC(=O)c1snc(-c2c(Cl)cccc2Cl)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate?
The InChIKey is JHGVZWXNSZFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO4S/c1-19-12(17)9-10(16-21-11(9)13(18)20-2)8-6(14)4-3-5-7(8)15/h3-5H,1-2H3.
What are the key properties of dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate?
dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate has a molecular weight of 346.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 2726506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).