1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C23H20N2O2S5 — CID 3790576

About 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 3790576) has the molecular formula C23H20N2O2S5 and a molecular weight of 516.76 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 3790576
• Molecular Formula: C23H20N2O2S5
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.01
• IUPAC Name: 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
• SMILES: CCOc1ccc2nc(SCC(=O)N3c4ccccc4-c4c(ssc4=S)C3(C)C)sc2c1
• InChI: InChI=1S/C23H20N2O2S5/c1-4-27-13-9-10-15-17(11-13)30-22(24-15)29-12-18(26)25-16-8-6-5-7-14(16)19-20(23(25,2)3)31-32-21(19)28/h5-11H,4,12H2,1-3H3
• InChIKey: NYBYAEPASKOXPC-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 42.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 3790576) is 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone is CCOc1ccc2nc(SCC(=O)N3c4ccccc4-c4c(ssc4=S)C3(C)C)sc2c1.

What is the InChIKey of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The InChIKey is NYBYAEPASKOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S5/c1-4-27-13-9-10-15-17(11-13)30-22(24-15)29-12-18(26)25-16-8-6-5-7-14(16)19-20(23(25,2)3)31-32-21(19)28/h5-11H,4,12H2,1-3H3.

What are the key properties of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 516.76 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 3790576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).