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

C21H14Cl2N2O4S — CID 134206050

IUPAC3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one
SMILESCc1cc(CS(=O)c2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)c2ccccc2)no1
InChIInChI=1S/C21H14Cl2N2O4S/c1-11-9-13(25-29-11)10-30(28)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)
InChIKeyNBCBQLYQDDOLPV-UHFFFAOYSA-N
MW461.33 g/mol
LogP4.67
Rot. Bonds5

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

3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one (PubChem CID 134206050) has the molecular formula C21H14Cl2N2O4S and a molecular weight of 461.33 g/mol. Its IUPAC name is 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one
PubChem CID134206050
Molecular FormulaC21H14Cl2N2O4S
Molecular Weight461.33 g/mol
Exact Mass460.01
IUPAC Name3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one
SMILESCc1cc(CS(=O)c2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)c2ccccc2)no1
InChIInChI=1S/C21H14Cl2N2O4S/c1-11-9-13(25-29-11)10-30(28)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)
InChIKeyNBCBQLYQDDOLPV-UHFFFAOYSA-N
XLogP4.67
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.67
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)methylsulfinyl]-1H-quinolin-4-one?
The IUPAC name of 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one (CID 134206050) is 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one?
The canonical SMILES for 3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one is Cc1cc(CS(=O)c2[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)methylsulfinyl]-1H-quinolin-4-one?
The InChIKey is NBCBQLYQDDOLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S/c1-11-9-13(25-29-11)10-30(28)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)methylsulfinyl]-1H-quinolin-4-one?
3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one has a molecular weight of 461.33 g/mol, XLogP of 4.67, 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)methylsulfinyl]-1H-quinolin-4-one is sourced from PubChem (CID 134206050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).