(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H19N3O5S2 — CID 18813404

About (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18813404) has the molecular formula C25H19N3O5S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18813404
• Molecular Formula: C25H19N3O5S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.08
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccco2)cc1
• InChI: InChI=1S/C25H19N3O5S2/c1-32-17-11-9-16(10-12-17)21(29)19-20(18-8-5-13-33-18)28(23(31)22(19)30)24-26-27-25(35-24)34-14-15-6-3-2-4-7-15/h2-13,20,29H,14H2,1H3/b21-19-
• InChIKey: XSZONTAPVYDAGQ-VZCXRCSSSA-N
• XLogP: 5.06
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 18813404) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccco2)cc1.

What is the InChIKey of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is XSZONTAPVYDAGQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H19N3O5S2/c1-32-17-11-9-16(10-12-17)21(29)19-20(18-8-5-13-33-18)28(23(31)22(19)30)24-26-27-25(35-24)34-14-15-6-3-2-4-7-15/h2-13,20,29H,14H2,1H3/b21-19-.

What are the key properties of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 505.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18813404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).