1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

C18H12BrCl2N3O3S2 — CID 126372311

About 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 126372311) has the molecular formula C18H12BrCl2N3O3S2 and a molecular weight of 533.26 g/mol. Its IUPAC name is 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 126372311
• Molecular Formula: C18H12BrCl2N3O3S2
• Molecular Weight: 533.26 g/mol
• Exact Mass: 530.89
• IUPAC Name: 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: COc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1Br
• InChI: InChI=1S/C18H12BrCl2N3O3S2/c1-27-14-5-2-9(6-11(14)19)7-15-16(25)24(18(28)29-15)23-17(26)22-10-3-4-12(20)13(21)8-10/h2-8H,1H3,(H2,22,23,26)/b15-7+
• InChIKey: HQKXVYSKXKVLQZ-VIZOYTHASA-N
• XLogP: 5.70
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.26
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (CID 126372311) is 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is COc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1Br.

What is the InChIKey of 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The InChIKey is HQKXVYSKXKVLQZ-VIZOYTHASA-N. The full InChI is InChI=1S/C18H12BrCl2N3O3S2/c1-27-14-5-2-9(6-11(14)19)7-15-16(25)24(18(28)29-15)23-17(26)22-10-3-4-12(20)13(21)8-10/h2-8H,1H3,(H2,22,23,26)/b15-7+.

What are the key properties of 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 533.26 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 126372311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).