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

C18H16N2O5S3 — CID 4755307

IUPACN-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(C=C2SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC
InChIInChI=1S/C18H16N2O5S3/c1-24-14-9-8-12(10-15(14)25-2)11-16-17(26)20(18(21)27-16)19-28(22,23)13-6-4-3-5-7-13/h3-11,19H,1-2H3
InChIKeyYZUABYFVZCMEQE-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.43
Rot. Bonds6

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

N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 4755307) has the molecular formula C18H16N2O5S3 and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID4755307
Molecular FormulaC18H16N2O5S3
Molecular Weight436.54 g/mol
Exact Mass436.02
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(C=C2SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC
InChIInChI=1S/C18H16N2O5S3/c1-24-14-9-8-12(10-15(14)25-2)11-16-17(26)20(18(21)27-16)19-28(22,23)13-6-4-3-5-7-13/h3-11,19H,1-2H3
InChIKeyYZUABYFVZCMEQE-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7534901
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930
2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862988
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461
N-[(5E)-5-[(4-chloro-3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478089
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713085
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 50871576

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 4755307) is N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is COc1ccc(C=C2SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is YZUABYFVZCMEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S3/c1-24-14-9-8-12(10-15(14)25-2)11-16-17(26)20(18(21)27-16)19-28(22,23)13-6-4-3-5-7-13/h3-11,19H,1-2H3.
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 436.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 4755307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).