(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H9Cl2NO5S2 — CID 126380366

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126380366) has the molecular formula C20H9Cl2NO5S2 and a molecular weight of 478.33 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126380366
• Molecular Formula: C20H9Cl2NO5S2
• Molecular Weight: 478.33 g/mol
• Exact Mass: 476.93
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2coc3c(Cl)cc(Cl)cc3c2=O)SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H9Cl2NO5S2/c21-10-4-12-17(24)9(7-26-18(12)13(22)5-10)3-16-19(25)23(20(29)30-16)11-1-2-14-15(6-11)28-8-27-14/h1-7H,8H2/b16-3-
• InChIKey: PCMXWDXGEXYGNQ-XFQLMFQHSA-N
• XLogP: 5.23
• TPSA: 68.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.33
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126380366) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2coc3c(Cl)cc(Cl)cc3c2=O)SC(=S)N1c1ccc2c(c1)OCO2.

What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PCMXWDXGEXYGNQ-XFQLMFQHSA-N. The full InChI is InChI=1S/C20H9Cl2NO5S2/c21-10-4-12-17(24)9(7-26-18(12)13(22)5-10)3-16-19(25)23(20(29)30-16)11-1-2-14-15(6-11)28-8-27-14/h1-7H,8H2/b16-3-.

What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.33 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126380366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).