1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

C29H18Cl2N4O7S2 — CID 5245250

About 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 5245250) has the molecular formula C29H18Cl2N4O7S2 and a molecular weight of 669.52 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 5245250
• Molecular Formula: C29H18Cl2N4O7S2
• Molecular Weight: 669.52 g/mol
• Exact Mass: 668.00
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)C3c3cccc([N+](=O)[O-])c3)oc12
• InChI: InChI=1S/C29H18Cl2N4O7S2/c1-41-20-7-3-5-15-11-21(42-26(15)20)24(36)22-23(14-4-2-6-18(10-14)35(39)40)34(27(38)25(22)37)28-32-33-29(44-28)43-13-16-8-9-17(30)12-19(16)31/h2-12,23,37H,13H2,1H3
• InChIKey: WZPJXCBDZYYFIM-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 148.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.52
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 5245250) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)C3c3cccc([N+](=O)[O-])c3)oc12.

What is the InChIKey of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The InChIKey is WZPJXCBDZYYFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2N4O7S2/c1-41-20-7-3-5-15-11-21(42-26(15)20)24(36)22-23(14-4-2-6-18(10-14)35(39)40)34(27(38)25(22)37)28-32-33-29(44-28)43-13-16-8-9-17(30)12-19(16)31/h2-12,23,37H,13H2,1H3.

What are the key properties of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 669.52 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5245250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).