methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C31H23Cl2N5O5S2 — CID 4703471

About methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 4703471) has the molecular formula C31H23Cl2N5O5S2 and a molecular weight of 680.60 g/mol. Its IUPAC name is methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 4703471
• Molecular Formula: C31H23Cl2N5O5S2
• Molecular Weight: 680.60 g/mol
• Exact Mass: 679.05
• IUPAC Name: methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C31H23Cl2N5O5S2/c1-15-5-4-12-37-16(2)23(34-27(15)37)25(39)22-24(17-6-8-18(9-7-17)29(42)43-3)38(28(41)26(22)40)30-35-36-31(45-30)44-14-19-10-11-20(32)13-21(19)33/h4-13,24,39H,14H2,1-3H3
• InChIKey: UQLDJTWIOOZEMT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 126.99 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	680.60
LogP ≤ 5	6.81
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 methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 4703471) is methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is UQLDJTWIOOZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N5O5S2/c1-15-5-4-12-37-16(2)23(34-27(15)37)25(39)22-24(17-6-8-18(9-7-17)29(42)43-3)38(28(41)26(22)40)30-35-36-31(45-30)44-14-19-10-11-20(32)13-21(19)33/h4-13,24,39H,14H2,1-3H3.

What are the key properties of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 680.60 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 4703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).