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

C24H28N2O4S3 — CID 3985177

IUPACN-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C=C2SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H28N2O4S3/c1-2-3-4-5-6-10-17-30-20-15-13-19(14-16-20)18-22-23(27)26(24(31)32-22)25-33(28,29)21-11-8-7-9-12-21/h7-9,11-16,18,25H,2-6,10,17H2,1H3
InChIKeyLGDSWFJXECUBEO-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.52
Rot. Bonds12

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

N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 3985177) has the molecular formula C24H28N2O4S3 and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID3985177
Molecular FormulaC24H28N2O4S3
Molecular Weight504.70 g/mol
Exact Mass504.12
IUPAC NameN-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C=C2SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H28N2O4S3/c1-2-3-4-5-6-10-17-30-20-15-13-19(14-16-20)18-22-23(27)26(24(31)32-22)25-33(28,29)21-11-8-7-9-12-21/h7-9,11-16,18,25H,2-6,10,17H2,1H3
InChIKeyLGDSWFJXECUBEO-UHFFFAOYSA-N
XLogP5.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176671
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3822390
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
CID 1417804
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
3-(2-methylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3773113
N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
2-[(5Z)-5-[(4-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197711
2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3289732

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 3985177) is N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is CCCCCCCCOc1ccc(C=C2SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is LGDSWFJXECUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S3/c1-2-3-4-5-6-10-17-30-20-15-13-19(14-16-20)18-22-23(27)26(24(31)32-22)25-33(28,29)21-11-8-7-9-12-21/h7-9,11-16,18,25H,2-6,10,17H2,1H3.
What are the key properties of N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 504.70 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 3985177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).