methyl 1-sulfonyl-1,2-thiazole-4-carboxylate

C5H5NO4S2 — CID 151077906

IUPACmethyl 1-sulfonyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)C1=CS(=S(=O)=O)N=C1
InChIInChI=1S/C5H5NO4S2/c1-10-5(7)4-2-6-11(3-4)12(8)9/h2-3H,1H3
InChIKeyMJMQJMQBROOPGU-UHFFFAOYSA-N
MW207.23 g/mol
LogP-0.54
Rot. Bonds1

About methyl 1-sulfonyl-1,2-thiazole-4-carboxylate

methyl 1-sulfonyl-1,2-thiazole-4-carboxylate (PubChem CID 151077906) has the molecular formula C5H5NO4S2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 1-sulfonyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-sulfonyl-1,2-thiazole-4-carboxylate
PubChem CID151077906
Molecular FormulaC5H5NO4S2
Molecular Weight207.23 g/mol
Exact Mass206.97
IUPAC Namemethyl 1-sulfonyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)C1=CS(=S(=O)=O)N=C1
InChIInChI=1S/C5H5NO4S2/c1-10-5(7)4-2-6-11(3-4)12(8)9/h2-3H,1H3
InChIKeyMJMQJMQBROOPGU-UHFFFAOYSA-N
XLogP-0.54
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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dimethyl thiophene-3,4-dicarboxylate
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methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate
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methyl 5-methyl-1H-pyrrole-3-carboxylate
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methyl 5-amino-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 103545401
methyl 4-methylsulfinylbenzoate
CID 14089753
methyl cyclohexa-1,3,4,5-tetraene-1-carboxylate
CID 89335786
methyl 2-(methylamino)pyrimidine-5-carboxylate
CID 74890609
methyl 4-propan-2-yl-1,2-thiazole-3-carboxylate
CID 90076408
methyl 5-methylsulfinyl-1,3-thiazole-2-carboxylate
CID 168792312

Frequently Asked Questions

What is the IUPAC name of methyl 1-sulfonyl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 1-sulfonyl-1,2-thiazole-4-carboxylate (CID 151077906) is methyl 1-sulfonyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 1-sulfonyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 1-sulfonyl-1,2-thiazole-4-carboxylate is COC(=O)C1=CS(=S(=O)=O)N=C1.
What is the InChIKey of methyl 1-sulfonyl-1,2-thiazole-4-carboxylate?
The InChIKey is MJMQJMQBROOPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S2/c1-10-5(7)4-2-6-11(3-4)12(8)9/h2-3H,1H3.
What are the key properties of methyl 1-sulfonyl-1,2-thiazole-4-carboxylate?
methyl 1-sulfonyl-1,2-thiazole-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of -0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-sulfonyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 151077906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).