1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one

C21H18Cl2N4O2S — CID 55413795

IUPAC1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one
SMILESCCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C21H18Cl2N4O2S/c1-2-14-12-30-21(25-13-7-8-16(22)17(23)9-13)27(14)20(29)11-26-18-6-4-3-5-15(18)19(28)10-24-26/h3-10,14H,2,11-12H2,1H3/b25-21-
InChIKeyJYRVKBFCOIJGAT-DAFNUICNSA-N
MW461.37 g/mol
LogP4.74
Rot. Bonds4

About 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one

1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one (PubChem CID 55413795) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one
PubChem CID55413795
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one
SMILESCCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C21H18Cl2N4O2S/c1-2-14-12-30-21(25-13-7-8-16(22)17(23)9-13)27(14)20(29)11-26-18-6-4-3-5-15(18)19(28)10-24-26/h3-10,14H,2,11-12H2,1H3/b25-21-
InChIKeyJYRVKBFCOIJGAT-DAFNUICNSA-N
XLogP4.74
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one?
The IUPAC name of 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one (CID 55413795) is 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one?
The canonical SMILES for 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one is CCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)Cn1ncc(=O)c2ccccc21.
What is the InChIKey of 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one?
The InChIKey is JYRVKBFCOIJGAT-DAFNUICNSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-2-14-12-30-21(25-13-7-8-16(22)17(23)9-13)27(14)20(29)11-26-18-6-4-3-5-15(18)19(28)10-24-26/h3-10,14H,2,11-12H2,1H3/b25-21-.
What are the key properties of 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one?
1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one has a molecular weight of 461.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]cinnolin-4-one is sourced from PubChem (CID 55413795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).