methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate

C11H11N3O4S3 — CID 3639086

IUPACmethyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate
SMILES[H]/N=C1\C(C(=O)OC)SC(=S)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H11N3O4S3/c1-18-10(15)8-9(12)14(11(19)20-8)6-2-4-7(5-3-6)21(13,16)17/h2-5,8,12H,1H3,(H2,13,16,17)/b12-9+
InChIKeyKHVINIOMZYCXLQ-FMIVXFBMSA-N
MW345.43 g/mol
LogP0.69
Rot. Bonds3

About methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate

methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate (PubChem CID 3639086) has the molecular formula C11H11N3O4S3 and a molecular weight of 345.43 g/mol. Its IUPAC name is methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate
PubChem CID3639086
Molecular FormulaC11H11N3O4S3
Molecular Weight345.43 g/mol
Exact Mass344.99
IUPAC Namemethyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate
SMILES[H]/N=C1\C(C(=O)OC)SC(=S)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H11N3O4S3/c1-18-10(15)8-9(12)14(11(19)20-8)6-2-4-7(5-3-6)21(13,16)17/h2-5,8,12H,1H3,(H2,13,16,17)/b12-9+
InChIKeyKHVINIOMZYCXLQ-FMIVXFBMSA-N
XLogP0.69
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 62005683
methyl 2-methyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxylate
CID 130448245
4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 45481856
ethyl 1-(4-sulfamoylphenyl)pyrrolidine-2-carboxylate
CID 62006690
methyl 4-amino-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 107346221
2-methylpropyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 167519802
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
(2R)-2-(4-sulfamoylphenyl)propanoic acid
CID 124571575
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968722
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 16633484
(3R,4E)-4-(carbamoylhydrazinylidene)-2,5-dioxo-N,1-bis(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 98296761
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843903

Frequently Asked Questions

What is the IUPAC name of methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate?
The IUPAC name of methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate (CID 3639086) is methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate is [H]/N=C1\C(C(=O)OC)SC(=S)N1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate?
The InChIKey is KHVINIOMZYCXLQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H11N3O4S3/c1-18-10(15)8-9(12)14(11(19)20-8)6-2-4-7(5-3-6)21(13,16)17/h2-5,8,12H,1H3,(H2,13,16,17)/b12-9+.
What are the key properties of methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate?
methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate has a molecular weight of 345.43 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imino-3-(4-sulfamoylphenyl)-2-sulfanylidene-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 3639086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).