diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate

C11H16N2O6S2 — CID 59908991

IUPACdiethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC(C)=C(S(N)(=O)=O)S1
InChIInChI=1S/C11H16N2O6S2/c1-4-18-9(14)7(10(15)19-5-2)8-13-6(3)11(20-8)21(12,16)17/h13H,4-5H2,1-3H3,(H2,12,16,17)
InChIKeyAEEYWGSXSVLRKR-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.14
Rot. Bonds5

About diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate

diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate (PubChem CID 59908991) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate
PubChem CID59908991
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Namediethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC(C)=C(S(N)(=O)=O)S1
InChIInChI=1S/C11H16N2O6S2/c1-4-18-9(14)7(10(15)19-5-2)8-13-6(3)11(20-8)21(12,16)17/h13H,4-5H2,1-3H3,(H2,12,16,17)
InChIKeyAEEYWGSXSVLRKR-UHFFFAOYSA-N
XLogP0.14
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate
CID 11408522
ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate
CID 70129970
ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate
CID 59908994
diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate
CID 11054312
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
CID 159370772
CID 159370772
bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
CID 174852993
ethyl 2-methyl-3-sulfamoylprop-2-enoate
CID 175004605
diethyl 2-amino-3-chlorobut-2-enedioate
CID 71341053
diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate
CID 100974976
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate (CID 59908991) is diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1NC(C)=C(S(N)(=O)=O)S1.
What is the InChIKey of diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate?
The InChIKey is AEEYWGSXSVLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-4-18-9(14)7(10(15)19-5-2)8-13-6(3)11(20-8)21(12,16)17/h13H,4-5H2,1-3H3,(H2,12,16,17).
What are the key properties of diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate?
diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate has a molecular weight of 336.39 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate is sourced from PubChem (CID 59908991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).