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

C18H16Cl2N2O3S — CID 138715864

IUPAC5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
SMILESCc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1
InChIInChI=1S/C18H16Cl2N2O3S/c1-8(2)16(23)14-17(24)13-11(19)4-5-12(20)15(13)21-18(14)26-7-10-6-9(3)25-22-10/h4-6,8H,7H2,1-3H3,(H,21,24)
InChIKeyZNDIGFOAMGXCPB-UHFFFAOYSA-N
MW411.31 g/mol
LogP5.26
Rot. Bonds5

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

5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one (PubChem CID 138715864) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
PubChem CID138715864
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
SMILESCc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1
InChIInChI=1S/C18H16Cl2N2O3S/c1-8(2)16(23)14-17(24)13-11(19)4-5-12(20)15(13)21-18(14)26-7-10-6-9(3)25-22-10/h4-6,8H,7H2,1-3H3,(H,21,24)
InChIKeyZNDIGFOAMGXCPB-UHFFFAOYSA-N
XLogP5.26
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The IUPAC name of 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one (CID 138715864) is 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one.
What is the SMILES notation for 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The canonical SMILES for 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one is Cc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1.
What is the InChIKey of 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The InChIKey is ZNDIGFOAMGXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c1-8(2)16(23)14-17(24)13-11(19)4-5-12(20)15(13)21-18(14)26-7-10-6-9(3)25-22-10/h4-6,8H,7H2,1-3H3,(H,21,24).
What are the key properties of 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one has a molecular weight of 411.31 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one is sourced from PubChem (CID 138715864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).