4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H15N3O4S4 — CID 6364952

IUPAC4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIInChI=1S/C20H15N3O4S4/c1-27-15-6-2-13(3-7-15)12-17-18(24)23(20(28)30-17)14-4-8-16(9-5-14)31(25,26)22-19-21-10-11-29-19/h2-12H,1H3,(H,21,22)/b17-12+
InChIKeyKGQKTBJTMCIXBV-SFQUDFHCSA-N
MW489.63 g/mol
LogP4.36
Rot. Bonds6

About 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 6364952) has the molecular formula C20H15N3O4S4 and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID6364952
Molecular FormulaC20H15N3O4S4
Molecular Weight489.63 g/mol
Exact Mass488.99
IUPAC Name4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIInChI=1S/C20H15N3O4S4/c1-27-15-6-2-13(3-7-15)12-17-18(24)23(20(28)30-17)14-4-8-16(9-5-14)31(25,26)22-19-21-10-11-29-19/h2-12H,1H3,(H,21,22)/b17-12+
InChIKeyKGQKTBJTMCIXBV-SFQUDFHCSA-N
XLogP4.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 6364952) is 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1.
What is the InChIKey of 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KGQKTBJTMCIXBV-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H15N3O4S4/c1-27-15-6-2-13(3-7-15)12-17-18(24)23(20(28)30-17)14-4-8-16(9-5-14)31(25,26)22-19-21-10-11-29-19/h2-12H,1H3,(H,21,22)/b17-12+.
What are the key properties of 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 489.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 6364952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).