4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C20H18N2O3S3 — CID 2048896

IUPAC4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1
InChIInChI=1S/C20H18N2O3S3/c1-14-8-10-17(11-9-14)28(24,25)21-22-19(23)18(27-20(22)26)13-15(2)12-16-6-4-3-5-7-16/h3-13,21H,1-2H3/b15-12+,18-13-
InChIKeyKCPBIJRLUJKCAR-MNPLYOLFSA-N
MW430.58 g/mol
LogP4.04
Rot. Bonds5

About 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 2048896) has the molecular formula C20H18N2O3S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID2048896
Molecular FormulaC20H18N2O3S3
Molecular Weight430.58 g/mol
Exact Mass430.05
IUPAC Name4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1
InChIInChI=1S/C20H18N2O3S3/c1-14-8-10-17(11-9-14)28(24,25)21-22-19(23)18(27-20(22)26)13-15(2)12-16-6-4-3-5-7-16/h3-13,21H,1-2H3/b15-12+,18-13-
InChIKeyKCPBIJRLUJKCAR-MNPLYOLFSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 2048896) is 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1.
What is the InChIKey of 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is KCPBIJRLUJKCAR-MNPLYOLFSA-N. The full InChI is InChI=1S/C20H18N2O3S3/c1-14-8-10-17(11-9-14)28(24,25)21-22-19(23)18(27-20(22)26)13-15(2)12-16-6-4-3-5-7-16/h3-13,21H,1-2H3/b15-12+,18-13-.
What are the key properties of 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 430.58 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 2048896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).