4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C18H17N3O4S2 — CID 177373826

IUPAC4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCOc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1
InChIInChI=1S/C18H17N3O4S2/c1-21-17(22)16(11-12-3-7-14(25-2)8-4-12)26-18(21)20-13-5-9-15(10-6-13)27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/b16-11+,20-18+
InChIKeyPWSHEANFGGGKBV-YYUDZJCFSA-N
MW403.49 g/mol
LogP2.58
Rot. Bonds4

About 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 177373826) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID177373826
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCOc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1
InChIInChI=1S/C18H17N3O4S2/c1-21-17(22)16(11-12-3-7-14(25-2)8-4-12)26-18(21)20-13-5-9-15(10-6-13)27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/b16-11+,20-18+
InChIKeyPWSHEANFGGGKBV-YYUDZJCFSA-N
XLogP2.58
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233189
(5E)-2-(3-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486384
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155511004
(5Z)-2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233181
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233182
(5E)-2-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 73385393
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233136

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 177373826) is 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1.
What is the InChIKey of 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is PWSHEANFGGGKBV-YYUDZJCFSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-21-17(22)16(11-12-3-7-14(25-2)8-4-12)26-18(21)20-13-5-9-15(10-6-13)27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/b16-11+,20-18+.
What are the key properties of 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 177373826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).