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

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (PubChem CID 5259151) has the molecular formula C35H24FN3O6S2 and a molecular weight of 665.72 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name	1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
PubChem CID	5259151
Molecular Formula	C35H24FN3O6S2
Molecular Weight	665.72 g/mol
Exact Mass	665.11
IUPAC Name	1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
SMILES	COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(SCc5ccccc5F)s4)C3c3cccc(Oc4ccccc4)c3)oc12
InChI	InChI=1S/C35H24FN3O6S2/c1-43-26-16-8-11-21-18-27(45-32(21)26)30(40)28-29(20-10-7-14-24(17-20)44-23-12-3-2-4-13-23)39(33(42)31(28)41)34-37-38-35(47-34)46-19-22-9-5-6-15-25(22)36/h2-18,29,41H,19H2,1H3
InChIKey	HWABTMISOUZBEP-UHFFFAOYSA-N
XLogP	8.30
TPSA	114.99 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (CID 5259151) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(SCc5ccccc5F)s4)C3c3cccc(Oc4ccccc4)c3)oc12.

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

The InChIKey is HWABTMISOUZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN3O6S2/c1-43-26-16-8-11-21-18-27(45-32(21)26)30(40)28-29(20-10-7-14-24(17-20)44-23-12-3-2-4-13-23)39(33(42)31(28)41)34-37-38-35(47-34)46-19-22-9-5-6-15-25(22)36/h2-18,29,41H,19H2,1H3.

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 665.72 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5259151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).