4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C22H19ClN4O3S2 — CID 135458560

IUPAC4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C=C2S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19ClN4O3S2/c1-13-11-15(14(2)27(13)18-7-9-19(10-8-18)32(24,29)30)12-20-21(28)26-22(31-20)25-17-5-3-16(23)4-6-17/h3-12H,1-2H3,(H2,24,29,30)(H,25,26,28)
InChIKeyOGZZIHWMWRGRED-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.29
Rot. Bonds4

About 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 135458560) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID135458560
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC Name4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C=C2S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19ClN4O3S2/c1-13-11-15(14(2)27(13)18-7-9-19(10-8-18)32(24,29)30)12-20-21(28)26-22(31-20)25-17-5-3-16(23)4-6-17/h3-12H,1-2H3,(H2,24,29,30)(H,25,26,28)
InChIKeyOGZZIHWMWRGRED-UHFFFAOYSA-N
XLogP4.29
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 137050876
4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 137050199
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137069615
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137065164
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
2-chloro-4-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137173968
4-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzenesulfonamide
CID 3597097
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136689327
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137108041
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136849028
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135445025

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 135458560) is 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(C=C2S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is OGZZIHWMWRGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-13-11-15(14(2)27(13)18-7-9-19(10-8-18)32(24,29)30)12-20-21(28)26-22(31-20)25-17-5-3-16(23)4-6-17/h3-12H,1-2H3,(H2,24,29,30)(H,25,26,28).
What are the key properties of 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 487.01 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135458560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).