3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

C26H16N2O5S — CID 59240986

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1nc3ccccc3o1)c(=O)n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C26H16N2O5S/c29-21-20-22(33-25(31)23(21)34-26-27-17-11-5-7-13-19(17)32-26)16-10-4-6-12-18(16)28(24(20)30)14-15-8-2-1-3-9-15/h1-13,29H,14H2
InChIKeySZBTUHZEFMSFAB-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.15
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240986) has the molecular formula C26H16N2O5S and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240986
Molecular FormulaC26H16N2O5S
Molecular Weight468.49 g/mol
Exact Mass468.08
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1nc3ccccc3o1)c(=O)n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C26H16N2O5S/c29-21-20-22(33-25(31)23(21)34-26-27-17-11-5-7-13-19(17)32-26)16-10-4-6-12-18(16)28(24(20)30)14-15-8-2-1-3-9-15/h1-13,29H,14H2
InChIKeySZBTUHZEFMSFAB-UHFFFAOYSA-N
XLogP5.15
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241392
6-benzyl-4-hydroxy-8-methyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241575
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241250
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
CID 59241367
3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240930
6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241713
6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione
CID 59241211
9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione
CID 59241210
3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59241439
1-benzyl-3-(dimethylamino)-4-hydroxyquinolin-2-one
CID 54706810
1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 54726736
5-benzyl-2-propyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 102193245

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59240986) is 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1nc3ccccc3o1)c(=O)n(Cc1ccccc1)c1ccccc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is SZBTUHZEFMSFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O5S/c29-21-20-22(33-25(31)23(21)34-26-27-17-11-5-7-13-19(17)32-26)16-10-4-6-12-18(16)28(24(20)30)14-15-8-2-1-3-9-15/h1-13,29H,14H2.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 468.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).