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

C33H28N4O5S2 — CID 126384526

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126384526) has the molecular formula C33H28N4O5S2 and a molecular weight of 624.74 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126384526
• Molecular Formula: C33H28N4O5S2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.15
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C33H28N4O5S2/c1-21-17-25(22(2)36(21)26-7-11-28(12-8-26)43-29-13-9-27(10-14-29)37(41)42)18-30-32(39)35(33(40)44-30)20-31(38)34-16-15-23-5-3-4-6-24(23)19-34/h3-14,17-18H,15-16,19-20H2,1-2H3/b30-18-
• InChIKey: CWSDQHHWLCQSRC-YKQZZPSBSA-N
• XLogP: 6.77
• TPSA: 105.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126384526) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is CWSDQHHWLCQSRC-YKQZZPSBSA-N. The full InChI is InChI=1S/C33H28N4O5S2/c1-21-17-25(22(2)36(21)26-7-11-28(12-8-26)43-29-13-9-27(10-14-29)37(41)42)18-30-32(39)35(33(40)44-30)20-31(38)34-16-15-23-5-3-4-6-24(23)19-34/h3-14,17-18H,15-16,19-20H2,1-2H3/b30-18-.

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 624.74 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126384526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).