2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one

C18H13BrN4O2S — CID 27544010

IUPAC2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C18H13BrN4O2S/c1-23-17(24)13-4-2-3-5-14(13)20-18(23)26-10-15-21-16(22-25-15)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3
InChIKeyFMCRSWWXRORBBF-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.04
Rot. Bonds4

About 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one

2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 27544010) has the molecular formula C18H13BrN4O2S and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID27544010
Molecular FormulaC18H13BrN4O2S
Molecular Weight429.30 g/mol
Exact Mass427.99
IUPAC Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C18H13BrN4O2S/c1-23-17(24)13-4-2-3-5-14(13)20-18(23)26-10-15-21-16(22-25-15)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3
InChIKeyFMCRSWWXRORBBF-UHFFFAOYSA-N
XLogP4.04
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one (CID 27544010) is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is FMCRSWWXRORBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2S/c1-23-17(24)13-4-2-3-5-14(13)20-18(23)26-10-15-21-16(22-25-15)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 429.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 27544010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).