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

C21H14Cl2N2O3S — CID 138715726

IUPAC3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
SMILESCc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)c2ccccc2)no1
InChIInChI=1S/C21H14Cl2N2O3S/c1-11-9-13(25-28-11)10-29-21-17(19(26)12-5-3-2-4-6-12)20(27)16-14(22)7-8-15(23)18(16)24-21/h2-9H,10H2,1H3,(H,24,27)
InChIKeyYBZJYOWRIJFKCT-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.65
Rot. Bonds5

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

3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one (PubChem CID 138715726) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
PubChem CID138715726
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
SMILESCc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)c2ccccc2)no1
InChIInChI=1S/C21H14Cl2N2O3S/c1-11-9-13(25-28-11)10-29-21-17(19(26)12-5-3-2-4-6-12)20(27)16-14(22)7-8-15(23)18(16)24-21/h2-9H,10H2,1H3,(H,24,27)
InChIKeyYBZJYOWRIJFKCT-UHFFFAOYSA-N
XLogP5.65
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The IUPAC name of 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one (CID 138715726) is 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The canonical SMILES for 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one is Cc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)c2ccccc2)no1.
What is the InChIKey of 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The InChIKey is YBZJYOWRIJFKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c1-11-9-13(25-28-11)10-29-21-17(19(26)12-5-3-2-4-6-12)20(27)16-14(22)7-8-15(23)18(16)24-21/h2-9H,10H2,1H3,(H,24,27).
What are the key properties of 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one has a molecular weight of 445.33 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one is sourced from PubChem (CID 138715726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).