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

C19H18N2O6S3 — CID 2020405

IUPACN-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C19H18N2O6S3/c1-25-14-9-12(10-15(26-2)17(14)27-3)11-16-18(22)21(19(28)29-16)20-30(23,24)13-7-5-4-6-8-13/h4-11,20H,1-3H3/b16-11-
InChIKeyFJZFQVKXMNWSFL-WJDWOHSUSA-N
MW466.56 g/mol
LogP2.81
Rot. Bonds7

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

N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 2020405) has the molecular formula C19H18N2O6S3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID2020405
Molecular FormulaC19H18N2O6S3
Molecular Weight466.56 g/mol
Exact Mass466.03
IUPAC NameN-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C19H18N2O6S3/c1-25-14-9-12(10-15(26-2)17(14)27-3)11-16-18(22)21(19(28)29-16)20-30(23,24)13-7-5-4-6-8-13/h4-11,20H,1-3H3/b16-11-
InChIKeyFJZFQVKXMNWSFL-WJDWOHSUSA-N
XLogP2.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.81
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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Related Compounds

(5Z)-3-anilino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1363961
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
2-methyl-N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 2038414
N-[(5E)-5-[(4-chloro-3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478089
N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 4755307
N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478097
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
CID 1417804
N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478098
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501551
4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 4655316
N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 3985177
2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862988

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 2020405) is N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is FJZFQVKXMNWSFL-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N2O6S3/c1-25-14-9-12(10-15(26-2)17(14)27-3)11-16-18(22)21(19(28)29-16)20-30(23,24)13-7-5-4-6-8-13/h4-11,20H,1-3H3/b16-11-.
What are the key properties of N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 2020405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).