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

C20H14BrCl2N3O3S2 — CID 126372129

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

1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 126372129) has the molecular formula C20H14BrCl2N3O3S2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 126372129
• Molecular Formula: C20H14BrCl2N3O3S2
• Molecular Weight: 559.29 g/mol
• Exact Mass: 556.90
• IUPAC Name: 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O
• InChI: InChI=1S/C20H14BrCl2N3O3S2/c1-2-7-29-16-6-3-12(21)8-11(16)9-17-18(27)26(20(30)31-17)25-19(28)24-13-4-5-14(22)15(23)10-13/h2-6,8-10H,1,7H2,(H2,24,25,28)/b17-9+
• InChIKey: BCUWCKYENBTCCZ-RQZCQDPDSA-N
• XLogP: 6.26
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.29
LogP ≤ 5	6.26
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': 'isolated_alkene', '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-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (CID 126372129) is 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O.

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

The InChIKey is BCUWCKYENBTCCZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H14BrCl2N3O3S2/c1-2-7-29-16-6-3-12(21)8-11(16)9-17-18(27)26(20(30)31-17)25-19(28)24-13-4-5-14(22)15(23)10-13/h2-6,8-10H,1,7H2,(H2,24,25,28)/b17-9+.

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

1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 559.29 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 126372129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).