2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C21H16N2O2S4 — CID 23906109

IUPAC2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1noc2ccccc12
InChIInChI=1S/C21H16N2O2S4/c1-21(2)18-17(20(26)29-28-18)12-7-3-5-9-14(12)23(21)16(24)11-27-19-13-8-4-6-10-15(13)25-22-19/h3-10H,11H2,1-2H3
InChIKeyOQPRLRKHICUKNG-UHFFFAOYSA-N
MW456.64 g/mol
LogP6.72
Rot. Bonds3

About 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 23906109) has the molecular formula C21H16N2O2S4 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
PubChem CID23906109
Molecular FormulaC21H16N2O2S4
Molecular Weight456.64 g/mol
Exact Mass456.01
IUPAC Name2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1noc2ccccc12
InChIInChI=1S/C21H16N2O2S4/c1-21(2)18-17(20(26)29-28-18)12-7-3-5-9-14(12)23(21)16(24)11-27-19-13-8-4-6-10-15(13)25-22-19/h3-10H,11H2,1-2H3
InChIKeyOQPRLRKHICUKNG-UHFFFAOYSA-N
XLogP6.72
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 23906109) is 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The InChIKey is OQPRLRKHICUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S4/c1-21(2)18-17(20(26)29-28-18)12-7-3-5-9-14(12)23(21)16(24)11-27-19-13-8-4-6-10-15(13)25-22-19/h3-10H,11H2,1-2H3.
What are the key properties of 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 456.64 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 23906109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).