3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

C27H16Cl2N4O4S2 — CID 3308787

About 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 3308787) has the molecular formula C27H16Cl2N4O4S2 and a molecular weight of 595.49 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 3308787
• Molecular Formula: C27H16Cl2N4O4S2
• Molecular Weight: 595.49 g/mol
• Exact Mass: 594.00
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C1c1cccnc1)c1cc2ccccc2o1
• InChI: InChI=1S/C27H16Cl2N4O4S2/c28-17-8-7-16(18(29)11-17)13-38-27-32-31-26(39-27)33-22(15-5-3-9-30-12-15)21(24(35)25(33)36)23(34)20-10-14-4-1-2-6-19(14)37-20/h1-12,22,35H,13H2
• InChIKey: HMSTXPJYDCYFEF-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 109.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.49
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (CID 3308787) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C1c1cccnc1)c1cc2ccccc2o1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?

The InChIKey is HMSTXPJYDCYFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2N4O4S2/c28-17-8-7-16(18(29)11-17)13-38-27-32-31-26(39-27)33-22(15-5-3-9-30-12-15)21(24(35)25(33)36)23(34)20-10-14-4-1-2-6-19(14)37-20/h1-12,22,35H,13H2.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 595.49 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3308787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).