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

C8H12N2O5S3 — CID 113451632

IUPACmethyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)NCCS(C)=O
InChIInChI=1S/C8H12N2O5S3/c1-15-7(11)6-8(16-5-9-6)18(13,14)10-3-4-17(2)12/h5,10H,3-4H2,1-2H3
InChIKeyXHSDCOYZAQZDLG-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.41
Rot. Bonds6

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

methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate (PubChem CID 113451632) has the molecular formula C8H12N2O5S3 and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate
PubChem CID113451632
Molecular FormulaC8H12N2O5S3
Molecular Weight312.39 g/mol
Exact Mass311.99
IUPAC Namemethyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)NCCS(C)=O
InChIInChI=1S/C8H12N2O5S3/c1-15-7(11)6-8(16-5-9-6)18(13,14)10-3-4-17(2)12/h5,10H,3-4H2,1-2H3
InChIKeyXHSDCOYZAQZDLG-UHFFFAOYSA-N
XLogP-0.41
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(3-methoxy-3-oxopropyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 113391949
methyl 5-(6-hydroxyhexylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 104773163
methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451668
methyl 5-[(2-ethoxy-2-methylpropyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 114940685
methyl 5-[[(2R)-2-(ethylamino)propyl]sulfamoyl]-1,3-thiazole-4-carboxylate;hydrochloride
CID 120875849
4-(2-methylsulfinylethylsulfamoyl)thiophene-2-carboxylic acid
CID 104654649
methyl 5-[(3-methoxycyclobutyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 113451667
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 5-(thiolan-3-ylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451646
methyl 5-[[2-(aminomethyl)cyclopentyl]sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120875277
methyl 5-[(4-hydroxyphenyl)-methylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 107734039

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate (CID 113451632) is methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)NCCS(C)=O.
What is the InChIKey of methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XHSDCOYZAQZDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S3/c1-15-7(11)6-8(16-5-9-6)18(13,14)10-3-4-17(2)12/h5,10H,3-4H2,1-2H3.
What are the key properties of methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate?
methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate has a molecular weight of 312.39 g/mol, XLogP of -0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113451632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).