(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C37H29Cl2N5O5S2 — CID 6319346

About (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6319346) has the molecular formula C37H29Cl2N5O5S2 and a molecular weight of 758.71 g/mol. Its IUPAC name is (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6319346
• Molecular Formula: C37H29Cl2N5O5S2
• Molecular Weight: 758.71 g/mol
• Exact Mass: 757.10
• IUPAC Name: (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H29Cl2N5O5S2/c1-3-48-28-17-23(13-15-27(28)49-19-22-9-5-4-6-10-22)32-30(33(45)31-21(2)40-29-11-7-8-16-43(29)31)34(46)35(47)44(32)36-41-42-37(51-36)50-20-24-12-14-25(38)18-26(24)39/h4-18,32,45H,3,19-20H2,1-2H3/b33-30+
• InChIKey: IYXRNXWLPLVZKC-KKYHWDRJSA-N
• XLogP: 8.70
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.71
LogP ≤ 5	8.70
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'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 6319346) is (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1.

What is the InChIKey of (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is IYXRNXWLPLVZKC-KKYHWDRJSA-N. The full InChI is InChI=1S/C37H29Cl2N5O5S2/c1-3-48-28-17-23(13-15-27(28)49-19-22-9-5-4-6-10-22)32-30(33(45)31-21(2)40-29-11-7-8-16-43(29)31)34(46)35(47)44(32)36-41-42-37(51-36)50-20-24-12-14-25(38)18-26(24)39/h4-18,32,45H,3,19-20H2,1-2H3/b33-30+.

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

(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 758.71 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6319346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).