4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C18H16N2O3S3 — CID 1368283

IUPAC4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O3S3/c1-12-3-7-14(8-4-12)11-16-17(21)20(18(24)25-16)19-26(22,23)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3/b16-11-
InChIKeyMOIOSXGCTISSAW-WJDWOHSUSA-N
MW404.54 g/mol
LogP3.40
Rot. Bonds4

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

4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 1368283) has the molecular formula C18H16N2O3S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID1368283
Molecular FormulaC18H16N2O3S3
Molecular Weight404.54 g/mol
Exact Mass404.03
IUPAC Name4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O3S3/c1-12-3-7-14(8-4-12)11-16-17(21)20(18(24)25-16)19-26(22,23)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3/b16-11-
InChIKeyMOIOSXGCTISSAW-WJDWOHSUSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.40
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-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 1368283) is 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is MOIOSXGCTISSAW-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16N2O3S3/c1-12-3-7-14(8-4-12)11-16-17(21)20(18(24)25-16)19-26(22,23)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3/b16-11-.
What are the key properties of 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 404.54 g/mol, XLogP of 3.40, 4 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-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 1368283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).