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

C18H16Cl2N2O4S — CID 134206080

IUPAC5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
SMILESCc1cc(CS(=O)c2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1
InChIInChI=1S/C18H16Cl2N2O4S/c1-8(2)16(23)14-17(24)13-11(19)4-5-12(20)15(13)21-18(14)27(25)7-10-6-9(3)26-22-10/h4-6,8H,7H2,1-3H3,(H,21,24)
InChIKeyNYBCQKNUUKWXGZ-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.28
Rot. Bonds5

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

5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one (PubChem CID 134206080) has the molecular formula C18H16Cl2N2O4S and a molecular weight of 427.31 g/mol. Its IUPAC name is 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
PubChem CID134206080
Molecular FormulaC18H16Cl2N2O4S
Molecular Weight427.31 g/mol
Exact Mass426.02
IUPAC Name5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
SMILESCc1cc(CS(=O)c2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C(C)C)no1
InChIInChI=1S/C18H16Cl2N2O4S/c1-8(2)16(23)14-17(24)13-11(19)4-5-12(20)15(13)21-18(14)27(25)7-10-6-9(3)26-22-10/h4-6,8H,7H2,1-3H3,(H,21,24)
InChIKeyNYBCQKNUUKWXGZ-UHFFFAOYSA-N
XLogP4.28
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.28
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)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The IUPAC name of 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one (CID 134206080) is 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one.
What is the SMILES notation for 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The canonical SMILES for 5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one is Cc1cc(CS(=O)c2[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)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
The InChIKey is NYBCQKNUUKWXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S/c1-8(2)16(23)14-17(24)13-11(19)4-5-12(20)15(13)21-18(14)27(25)7-10-6-9(3)26-22-10/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)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one?
5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one has a molecular weight of 427.31 g/mol, XLogP of 4.28, 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)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one is sourced from PubChem (CID 134206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).