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

C24H15Cl4N3O3S2 — CID 126373706

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126373706) has the molecular formula C24H15Cl4N3O3S2 and a molecular weight of 599.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126373706
• Molecular Formula: C24H15Cl4N3O3S2
• Molecular Weight: 599.35 g/mol
• Exact Mass: 596.93
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S
• InChI: InChI=1S/C24H15Cl4N3O3S2/c25-15-4-3-14(19(27)10-15)12-34-17-6-1-13(2-7-17)9-21-22(32)31(24(35)36-21)30-23(33)29-16-5-8-18(26)20(28)11-16/h1-11H,12H2,(H2,29,30,33)/b21-9+
• InChIKey: ZTFCSHCMVCPXAQ-ZVBGSRNCSA-N
• XLogP: 7.82
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.35
LogP ≤ 5	7.82
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-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126373706) is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

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

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S.

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

The InChIKey is ZTFCSHCMVCPXAQ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C24H15Cl4N3O3S2/c25-15-4-3-14(19(27)10-15)12-34-17-6-1-13(2-7-17)9-21-22(32)31(24(35)36-21)30-23(33)29-16-5-8-18(26)20(28)11-16/h1-11H,12H2,(H2,29,30,33)/b21-9+.

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 599.35 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126373706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).