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

C7H9NO4S2 — CID 164907541

IUPACmethyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(CS(C)(=O)=O)s1
InChIInChI=1S/C7H9NO4S2/c1-12-7(9)6-8-3-5(13-6)4-14(2,10)11/h3H,4H2,1-2H3
InChIKeyJSXJMSXTGRKWAM-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.47
Rot. Bonds3

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

methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate (PubChem CID 164907541) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate
PubChem CID164907541
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Namemethyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(CS(C)(=O)=O)s1
InChIInChI=1S/C7H9NO4S2/c1-12-7(9)6-8-3-5(13-6)4-14(2,10)11/h3H,4H2,1-2H3
InChIKeyJSXJMSXTGRKWAM-UHFFFAOYSA-N
XLogP0.47
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-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 5-methylsulfinyl-1,3-thiazole-2-carboxylate
CID 168792312
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 5-(1-aminoethyl)-1,3-thiazole-2-carboxylate
CID 115017066
2-methoxy-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82423390
methyl 3-(methylsulfonylmethyl)imidazo[1,2-a]pyridine-8-carboxylate
CID 117256887
propan-2-yl 5-ethyl-1,3-thiazole-2-carboxylate
CID 91226851
methyl 6-amino-[1,3]thiazolo[4,5-b]pyridine-2-carboxylate
CID 76850392
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-5-yl]acetic acid
CID 71744301
dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953729
methyl 2-chloro-6-(methylsulfonylmethyl)pyridine-3-carboxylate
CID 150679843
5-ethyl-N-propan-2-yl-1,3-thiazole-2-carboxamide
CID 131134612
methyl 2-(methylsulfonylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 117257789

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate (CID 164907541) is methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(CS(C)(=O)=O)s1.
What is the InChIKey of methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is JSXJMSXTGRKWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-12-7(9)6-8-3-5(13-6)4-14(2,10)11/h3H,4H2,1-2H3.
What are the key properties of methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate?
methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 164907541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).