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

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3308785) has the molecular formula C31H23Cl2N3O7S2 and a molecular weight of 684.58 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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID	3308785
Molecular Formula	C31H23Cl2N3O7S2
Molecular Weight	684.58 g/mol
Exact Mass	683.04
IUPAC Name	3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILES	COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc(OC)c1OC
InChI	InChI=1S/C31H23Cl2N3O7S2/c1-40-22-11-17(12-23(41-2)28(22)42-3)25-24(26(37)21-10-15-6-4-5-7-20(15)43-21)27(38)29(39)36(25)30-34-35-31(45-30)44-14-16-8-9-18(32)13-19(16)33/h4-13,25,38H,14H2,1-3H3
InChIKey	NYUGXFLZMKCOQI-UHFFFAOYSA-N
XLogP	7.69
TPSA	124.22 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.58
LogP ≤ 5	7.69
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'}

Related Compounds

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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 3308785) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc(OC)c1OC.

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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is NYUGXFLZMKCOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O7S2/c1-40-22-11-17(12-23(41-2)28(22)42-3)25-24(26(37)21-10-15-6-4-5-7-20(15)43-21)27(38)29(39)36(25)30-34-35-31(45-30)44-14-16-8-9-18(32)13-19(16)33/h4-13,25,38H,14H2,1-3H3.

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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 684.58 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3308785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).