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

C30H23Cl2N3O4S2 — CID 126375836

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126375836) has the molecular formula C30H23Cl2N3O4S2 and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126375836
• Molecular Formula: C30H23Cl2N3O4S2
• Molecular Weight: 624.57 g/mol
• Exact Mass: 623.05
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H23Cl2N3O4S2/c1-2-38-26-14-18(8-12-25(26)39-17-19-7-9-20-5-3-4-6-21(20)13-19)15-27-28(36)35(30(40)41-27)34-29(37)33-22-10-11-23(31)24(32)16-22/h3-16H,2,17H2,1H3,(H2,33,34,37)/b27-15+
• InChIKey: GATXCTGKAFDRDK-JFLMPSFJSA-N
• XLogP: 8.06
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126375836) is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)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-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is CCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccc2ccccc2c1.

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

The InChIKey is GATXCTGKAFDRDK-JFLMPSFJSA-N. The full InChI is InChI=1S/C30H23Cl2N3O4S2/c1-2-38-26-14-18(8-12-25(26)39-17-19-7-9-20-5-3-4-6-21(20)13-19)15-27-28(36)35(30(40)41-27)34-29(37)33-22-10-11-23(31)24(32)16-22/h3-16H,2,17H2,1H3,(H2,33,34,37)/b27-15+.

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 624.57 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).