1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C28H21N5O4S2 — CID 5269636

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5269636) has the molecular formula C28H21N5O4S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5269636
• Molecular Formula: C28H21N5O4S2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.10
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1cccc(O)c1
• InChI: InChI=1S/C28H21N5O4S2/c1-16-22(32-13-6-5-12-20(32)29-16)24(35)21-23(18-10-7-11-19(34)14-18)33(26(37)25(21)36)27-30-31-28(39-27)38-15-17-8-3-2-4-9-17/h2-14,23,34-35H,15H2,1H3
• InChIKey: OFDSDWZDNFNZRT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 120.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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': '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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 5269636) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1cccc(O)c1.

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

The InChIKey is OFDSDWZDNFNZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4S2/c1-16-22(32-13-6-5-12-20(32)29-16)24(35)21-23(18-10-7-11-19(34)14-18)33(26(37)25(21)36)27-30-31-28(39-27)38-15-17-8-3-2-4-9-17/h2-14,23,34-35H,15H2,1H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5269636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).