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

C13H12ClNO4S2 — CID 51356269

IUPACmethyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1CS(C)(=O)=O
InChIInChI=1S/C13H12ClNO4S2/c1-19-13(16)11-10(7-21(2,17)18)15-12(20-11)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3
InChIKeyKOPZQKIUSWWNCA-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.79
Rot. Bonds4

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

methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate (PubChem CID 51356269) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate
PubChem CID51356269
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Namemethyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1CS(C)(=O)=O
InChIInChI=1S/C13H12ClNO4S2/c1-19-13(16)11-10(7-21(2,17)18)15-12(20-11)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3
InChIKeyKOPZQKIUSWWNCA-UHFFFAOYSA-N
XLogP2.79
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate (CID 51356269) is methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)nc1CS(C)(=O)=O.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is KOPZQKIUSWWNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-19-13(16)11-10(7-21(2,17)18)15-12(20-11)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51356269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).