[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate

C21H22N2O6S3 — CID 18574024

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C21H22N2O6S3/c1-4-23(5-2)32(26,27)17-8-6-15(7-9-17)20(25)29-19-11-28-16(10-18(19)24)13-31-21-22-14(3)12-30-21/h6-12H,4-5,13H2,1-3H3
InChIKeyQJVHAXMABJQEBS-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.95
Rot. Bonds9

About [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 18574024) has the molecular formula C21H22N2O6S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID18574024
Molecular FormulaC21H22N2O6S3
Molecular Weight494.62 g/mol
Exact Mass494.06
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C21H22N2O6S3/c1-4-23(5-2)32(26,27)17-8-6-15(7-9-17)20(25)29-19-11-28-16(10-18(19)24)13-31-21-22-14(3)12-30-21/h6-12H,4-5,13H2,1-3H3
InChIKeyQJVHAXMABJQEBS-UHFFFAOYSA-N
XLogP3.95
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
CID 7267887
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate
CID 18574074
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate
CID 7267898
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
CID 7267872
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
CID 7267904
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate
CID 16813589
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
CID 18574073
N-[3-(diethylsulfamoyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4803994
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
CID 7218012
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
CID 18572892
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate (CID 18574024) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is QJVHAXMABJQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S3/c1-4-23(5-2)32(26,27)17-8-6-15(7-9-17)20(25)29-19-11-28-16(10-18(19)24)13-31-21-22-14(3)12-30-21/h6-12H,4-5,13H2,1-3H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 494.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 18574024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).