(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H10Cl2N2O5S2 — CID 1297381

About (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1297381) has the molecular formula C19H10Cl2N2O5S2 and a molecular weight of 481.34 g/mol. Its IUPAC name is (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1297381
• Molecular Formula: C19H10Cl2N2O5S2
• Molecular Weight: 481.34 g/mol
• Exact Mass: 479.94
• IUPAC Name: (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc3c(cc2Cl)OCO3)SC(=S)N1N=Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C19H10Cl2N2O5S2/c20-11-4-15-13(25-7-27-15)1-9(11)3-17-18(24)23(19(29)30-17)22-6-10-2-14-16(5-12(10)21)28-8-26-14/h1-6H,7-8H2/b17-3-,22-6?
• InChIKey: TZYXSANMBNHZOO-FMWCQUJVSA-N
• XLogP: 4.69
• TPSA: 69.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.34
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1297381) is (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc3c(cc2Cl)OCO3)SC(=S)N1N=Cc1cc2c(cc1Cl)OCO2.

What is the InChIKey of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is TZYXSANMBNHZOO-FMWCQUJVSA-N. The full InChI is InChI=1S/C19H10Cl2N2O5S2/c20-11-4-15-13(25-7-27-15)1-9(11)3-17-18(24)23(19(29)30-17)22-6-10-2-14-16(5-12(10)21)28-8-26-14/h1-6H,7-8H2/b17-3-,22-6?.

What are the key properties of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.34 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1297381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).