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

C28H18Cl3N3O3S2 — CID 126372696

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

1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 126372696) has the molecular formula C28H18Cl3N3O3S2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 126372696
• Molecular Formula: C28H18Cl3N3O3S2
• Molecular Weight: 614.96 g/mol
• Exact Mass: 612.99
• IUPAC Name: 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)SC1=S
• InChI: InChI=1S/C28H18Cl3N3O3S2/c29-18-8-5-16(6-9-18)15-37-24-12-7-17-3-1-2-4-20(17)21(24)14-25-26(35)34(28(38)39-25)33-27(36)32-19-10-11-22(30)23(31)13-19/h1-14H,15H2,(H2,32,33,36)/b25-14+
• InChIKey: MCRFGBQCXHVYOG-AFUMVMLFSA-N
• XLogP: 8.32
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.96
LogP ≤ 5	8.32
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-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (CID 126372696) is 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)SC1=S.

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

The InChIKey is MCRFGBQCXHVYOG-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H18Cl3N3O3S2/c29-18-8-5-16(6-9-18)15-37-24-12-7-17-3-1-2-4-20(17)21(24)14-25-26(35)34(28(38)39-25)33-27(36)32-19-10-11-22(30)23(31)13-19/h1-14H,15H2,(H2,32,33,36)/b25-14+.

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

1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 614.96 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 126372696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).