(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H19BrFN3O4S2 — CID 18815251

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815251) has the molecular formula C27H19BrFN3O4S2 and a molecular weight of 612.50 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815251
• Molecular Formula: C27H19BrFN3O4S2
• Molecular Weight: 612.50 g/mol
• Exact Mass: 611.00
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1
• InChI: InChI=1S/C27H19BrFN3O4S2/c1-36-19-7-4-6-16(13-19)22-21(23(33)15-9-11-18(28)12-10-15)24(34)25(35)32(22)26-30-31-27(38-26)37-14-17-5-2-3-8-20(17)29/h2-13,22,33H,14H2,1H3/b23-21-
• InChIKey: CTVADCBXWAMEJO-LNVKXUELSA-N
• XLogP: 6.37
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 18815251) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1.

What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CTVADCBXWAMEJO-LNVKXUELSA-N. The full InChI is InChI=1S/C27H19BrFN3O4S2/c1-36-19-7-4-6-16(13-19)22-21(23(33)15-9-11-18(28)12-10-15)24(34)25(35)32(22)26-30-31-27(38-26)37-14-17-5-2-3-8-20(17)29/h2-13,22,33H,14H2,1H3/b23-21-.

What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 612.50 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).