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

C18H14Cl2N2O3S — CID 134220756

IUPAC5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
SMILESCc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C2CC2)no1
InChIInChI=1S/C18H14Cl2N2O3S/c1-8-6-10(22-25-8)7-26-18-14(16(23)9-2-3-9)17(24)13-11(19)4-5-12(20)15(13)21-18/h4-6,9H,2-3,7H2,1H3,(H,21,24)
InChIKeyQGVLVNBHFNDCJE-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.02
Rot. Bonds5

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

5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one (PubChem CID 134220756) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
PubChem CID134220756
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
SMILESCc1cc(CSc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c2C(=O)C2CC2)no1
InChIInChI=1S/C18H14Cl2N2O3S/c1-8-6-10(22-25-8)7-26-18-14(16(23)9-2-3-9)17(24)13-11(19)4-5-12(20)15(13)21-18/h4-6,9H,2-3,7H2,1H3,(H,21,24)
InChIKeyQGVLVNBHFNDCJE-UHFFFAOYSA-N
XLogP5.02
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The IUPAC name of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one (CID 134220756) is 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one.
What is the SMILES notation for 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The canonical SMILES for 5,8-dichloro-3-(cyclopropanecarbonyl)-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)C2CC2)no1.
What is the InChIKey of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The InChIKey is QGVLVNBHFNDCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-8-6-10(22-25-8)7-26-18-14(16(23)9-2-3-9)17(24)13-11(19)4-5-12(20)15(13)21-18/h4-6,9H,2-3,7H2,1H3,(H,21,24).
What are the key properties of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one has a molecular weight of 409.29 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one is sourced from PubChem (CID 134220756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).