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

C35H27N5O4S2 — CID 5269993

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

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5269993) has the molecular formula C35H27N5O4S2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5269993
• Molecular Formula: C35H27N5O4S2
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.15
• IUPAC Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1
• InChI: InChI=1S/C35H27N5O4S2/c1-3-18-44-25-14-9-12-23(19-25)30-28(31(41)29-21(2)36-27-16-6-7-17-39(27)29)32(42)33(43)40(30)34-37-38-35(46-34)45-20-24-13-8-11-22-10-4-5-15-26(22)24/h3-17,19,30,41H,1,18,20H2,2H3
• InChIKey: IDKDETBPTRGKGM-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Frequently Asked Questions

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

The IUPAC name of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 5269993) is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1.

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

The InChIKey is IDKDETBPTRGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O4S2/c1-3-18-44-25-14-9-12-23(19-25)30-28(31(41)29-21(2)36-27-16-6-7-17-39(27)29)32(42)33(43)40(30)34-37-38-35(46-34)45-20-24-13-8-11-22-10-4-5-15-26(22)24/h3-17,19,30,41H,1,18,20H2,2H3.

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

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 645.77 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).