(5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H20ClN3O4S2 — CID 126132416

About (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126132416) has the molecular formula C28H20ClN3O4S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126132416
• Molecular Formula: C28H20ClN3O4S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.06
• IUPAC Name: (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H20ClN3O4S2/c1-17-15-19(16-26-27(33)31(28(34)38-26)25-6-4-3-5-24(25)29)18(2)30(17)20-7-11-22(12-8-20)37-23-13-9-21(10-14-23)32(35)36/h3-16H,1-2H3/b26-16-
• InChIKey: ATURJPJNDLBTFD-QQXSKIMKSA-N
• XLogP: 8.05
• TPSA: 85.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126132416) is (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ATURJPJNDLBTFD-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H20ClN3O4S2/c1-17-15-19(16-26-27(33)31(28(34)38-26)25-6-4-3-5-24(25)29)18(2)30(17)20-7-11-22(12-8-20)37-23-13-9-21(10-14-23)32(35)36/h3-16H,1-2H3/b26-16-.

What are the key properties of (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 562.07 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126132416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).