5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one

C19H18Cl2N2O3S — CID 134220680

IUPAC5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
SMILESCc1cc(CCSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1
InChIInChI=1S/C19H18Cl2N2O3S/c1-9(2)17(24)15-18(25)14-12(20)4-5-13(21)16(14)22-19(15)27-7-6-11-8-10(3)26-23-11/h4-5,8-9H,6-7H2,1-3H3,(H,22,25)
InChIKeyOFXSWPSASHXBKG-UHFFFAOYSA-N
MW425.34 g/mol
LogP5.30
Rot. Bonds6

About 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one

5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one (PubChem CID 134220680) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
PubChem CID134220680
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
SMILESCc1cc(CCSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1
InChIInChI=1S/C19H18Cl2N2O3S/c1-9(2)17(24)15-18(25)14-12(20)4-5-13(21)16(14)22-19(15)27-7-6-11-8-10(3)26-23-11/h4-5,8-9H,6-7H2,1-3H3,(H,22,25)
InChIKeyOFXSWPSASHXBKG-UHFFFAOYSA-N
XLogP5.30
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The IUPAC name of 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one (CID 134220680) is 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one.
What is the SMILES notation for 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The canonical SMILES for 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one is Cc1cc(CCSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1.
What is the InChIKey of 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The InChIKey is OFXSWPSASHXBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-9(2)17(24)15-18(25)14-12(20)4-5-13(21)16(14)22-19(15)27-7-6-11-8-10(3)26-23-11/h4-5,8-9H,6-7H2,1-3H3,(H,22,25).
What are the key properties of 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one has a molecular weight of 425.34 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one is sourced from PubChem (CID 134220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).