8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid

C20H14N2O4S2 — CID 144616677

IUPAC8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid
SMILESC=Cc1c(C(=O)O)ccc(SSc2ccc(C(=O)O)c3cccnc23)c1N=C
InChIInChI=1S/C20H14N2O4S2/c1-3-11-13(19(23)24)6-8-15(17(11)21-2)27-28-16-9-7-14(20(25)26)12-5-4-10-22-18(12)16/h3-10H,1-2H2,(H,23,24)(H,25,26)
InChIKeySXBRFAWDOJFORV-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.41
Rot. Bonds7

About 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid

8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid (PubChem CID 144616677) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid
PubChem CID144616677
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid
SMILESC=Cc1c(C(=O)O)ccc(SSc2ccc(C(=O)O)c3cccnc23)c1N=C
InChIInChI=1S/C20H14N2O4S2/c1-3-11-13(19(23)24)6-8-15(17(11)21-2)27-28-16-9-7-14(20(25)26)12-5-4-10-22-18(12)16/h3-10H,1-2H2,(H,23,24)(H,25,26)
InChIKeySXBRFAWDOJFORV-UHFFFAOYSA-N
XLogP5.41
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid?
The IUPAC name of 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid (CID 144616677) is 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid.
What is the SMILES notation for 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid?
The canonical SMILES for 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid is C=Cc1c(C(=O)O)ccc(SSc2ccc(C(=O)O)c3cccnc23)c1N=C.
What is the InChIKey of 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid?
The InChIKey is SXBRFAWDOJFORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c1-3-11-13(19(23)24)6-8-15(17(11)21-2)27-28-16-9-7-14(20(25)26)12-5-4-10-22-18(12)16/h3-10H,1-2H2,(H,23,24)(H,25,26).
What are the key properties of 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid?
8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid has a molecular weight of 410.48 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid is sourced from PubChem (CID 144616677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).