4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

C23H22N4O3S2 — CID 137050199

IUPAC4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)c1
InChIInChI=1S/C23H22N4O3S2/c1-14-5-4-6-18(11-14)25-23-26-22(28)21(31-23)13-17-12-15(2)27(16(17)3)19-7-9-20(10-8-19)32(24,29)30/h4-13H,1-3H3,(H2,24,29,30)(H,25,26,28)/b21-13-
InChIKeyCDTBSDLYCYNQIE-BKUYFWCQSA-N
MW466.59 g/mol
LogP3.94
Rot. Bonds4

About 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 137050199) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID137050199
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)c1
InChIInChI=1S/C23H22N4O3S2/c1-14-5-4-6-18(11-14)25-23-26-22(28)21(31-23)13-17-12-15(2)27(16(17)3)19-7-9-20(10-8-19)32(24,29)30/h4-13H,1-3H3,(H2,24,29,30)(H,25,26,28)/b21-13-
InChIKeyCDTBSDLYCYNQIE-BKUYFWCQSA-N
XLogP3.94
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.94
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'}

Analyze 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 135458560
4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 137050876
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135445025
4-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzenesulfonamide
CID 3597097
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
(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-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021039
(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137225140
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137064935
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137063570

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (CID 137050199) is 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is Cc1cccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)c1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is CDTBSDLYCYNQIE-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-14-5-4-6-18(11-14)25-23-26-22(28)21(31-23)13-17-12-15(2)27(16(17)3)19-7-9-20(10-8-19)32(24,29)30/h4-13H,1-3H3,(H2,24,29,30)(H,25,26,28)/b21-13-.
What are the key properties of 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 466.59 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 137050199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).