(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C32H22N6O5S2 — CID 6319356

About (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6319356) has the molecular formula C32H22N6O5S2 and a molecular weight of 634.70 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6319356
• Molecular Formula: C32H22N6O5S2
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.11
• IUPAC Name: (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H22N6O5S2/c1-18-26(36-16-5-4-11-24(36)33-18)28(39)25-27(20-12-14-22(15-13-20)38(42)43)37(30(41)29(25)40)31-34-35-32(45-31)44-17-21-9-6-8-19-7-2-3-10-23(19)21/h2-16,27,39H,17H2,1H3/b28-25+
• InChIKey: QVNAXEXHPGGJQQ-AZPGRJICSA-N
• XLogP: 6.47
• TPSA: 143.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 6319356) is (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is QVNAXEXHPGGJQQ-AZPGRJICSA-N. The full InChI is InChI=1S/C32H22N6O5S2/c1-18-26(36-16-5-4-11-24(36)33-18)28(39)25-27(20-12-14-22(15-13-20)38(42)43)37(30(41)29(25)40)31-34-35-32(45-31)44-17-21-9-6-8-19-7-2-3-10-23(19)21/h2-16,27,39H,17H2,1H3/b28-25+.

What are the key properties of (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 634.70 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6319356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).