(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide

C19H18N2O6S2 — CID 135771463

IUPAC(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)/N=C2\NC(=O)C(=Cc3ccc(OC)c(OC)c3)S2)cc1
InChIInChI=1S/C19H18N2O6S2/c1-25-13-5-7-14(8-6-13)29(23,24)21-19-20-18(22)17(28-19)11-12-4-9-15(26-2)16(10-12)27-3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyVSLWZOAAGQJVJC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.66
Rot. Bonds6

About (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide

(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 135771463) has the molecular formula C19H18N2O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide
PubChem CID135771463
Molecular FormulaC19H18N2O6S2
Molecular Weight434.50 g/mol
Exact Mass434.06
IUPAC Name(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)/N=C2\NC(=O)C(=Cc3ccc(OC)c(OC)c3)S2)cc1
InChIInChI=1S/C19H18N2O6S2/c1-25-13-5-7-14(8-6-13)29(23,24)21-19-20-18(22)17(28-19)11-12-4-9-15(26-2)16(10-12)27-3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyVSLWZOAAGQJVJC-UHFFFAOYSA-N
XLogP2.66
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135447187
2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135468978
5-[(3,4-dimethoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486811
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080929
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080927
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137119004
(5Z)-2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135794870
2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135540671
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135954523

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide (CID 135771463) is (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)/N=C2\NC(=O)C(=Cc3ccc(OC)c(OC)c3)S2)cc1.
What is the InChIKey of (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is VSLWZOAAGQJVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S2/c1-25-13-5-7-14(8-6-13)29(23,24)21-19-20-18(22)17(28-19)11-12-4-9-15(26-2)16(10-12)27-3/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide?
(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 434.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 135771463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).