1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C18H10Cl2N4O6S2 — CID 126373736

About 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126373736) has the molecular formula C18H10Cl2N4O6S2 and a molecular weight of 513.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126373736
• Molecular Formula: C18H10Cl2N4O6S2
• Molecular Weight: 513.34 g/mol
• Exact Mass: 511.94
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
• InChI: InChI=1S/C18H10Cl2N4O6S2/c19-10-2-1-9(5-11(10)20)21-17(26)22-23-16(25)15(32-18(23)31)4-8-3-13-14(30-7-29-13)6-12(8)24(27)28/h1-6H,7H2,(H2,21,22,26)/b15-4-
• InChIKey: BUGDOKNIKCBEDI-TVPGTPATSA-N
• XLogP: 4.57
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126373736) is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The InChIKey is BUGDOKNIKCBEDI-TVPGTPATSA-N. The full InChI is InChI=1S/C18H10Cl2N4O6S2/c19-10-2-1-9(5-11(10)20)21-17(26)22-23-16(25)15(32-18(23)31)4-8-3-13-14(30-7-29-13)6-12(8)24(27)28/h1-6H,7H2,(H2,21,22,26)/b15-4-.

What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 513.34 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126373736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).