methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate

C5H4ClNO4S2 — CID 168898841

IUPACmethyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(S(=O)(=O)Cl)s1
InChIInChI=1S/C5H4ClNO4S2/c1-11-5(8)4-7-2-3(12-4)13(6,9)10/h2H,1H3
InChIKeyVTLXQMURCJEAKM-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.86
Rot. Bonds2

About methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate

methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate (PubChem CID 168898841) has the molecular formula C5H4ClNO4S2 and a molecular weight of 241.68 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate
PubChem CID168898841
Molecular FormulaC5H4ClNO4S2
Molecular Weight241.68 g/mol
Exact Mass240.93
IUPAC Namemethyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(S(=O)(=O)Cl)s1
InChIInChI=1S/C5H4ClNO4S2/c1-11-5(8)4-7-2-3(12-4)13(6,9)10/h2H,1H3
InChIKeyVTLXQMURCJEAKM-UHFFFAOYSA-N
XLogP0.86
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate (CID 168898841) is methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(S(=O)(=O)Cl)s1.
What is the InChIKey of methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate?
The InChIKey is VTLXQMURCJEAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO4S2/c1-11-5(8)4-7-2-3(12-4)13(6,9)10/h2H,1H3.
What are the key properties of methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate?
methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 168898841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).