7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C20H14Cl2N4O2S — CID 55373867

IUPAC7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H14Cl2N4O2S/c1-2-9-26-19(27)15-8-7-14(22)10-16(15)23-20(26)29-11-17-24-18(25-28-17)12-3-5-13(21)6-4-12/h2-8,10H,1,9,11H2
InChIKeyJJTIDWBSSGXFRH-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.23
Rot. Bonds6

About 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 55373867) has the molecular formula C20H14Cl2N4O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID55373867
Molecular FormulaC20H14Cl2N4O2S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC Name7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H14Cl2N4O2S/c1-2-9-26-19(27)15-8-7-14(22)10-16(15)23-20(26)29-11-17-24-18(25-28-17)12-3-5-13(21)6-4-12/h2-8,10H,1,9,11H2
InChIKeyJJTIDWBSSGXFRH-UHFFFAOYSA-N
XLogP5.23
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 39522079
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
7-chloro-3-(2-methoxyethyl)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 27361464
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 36562784
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 37113833
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
CID 16504673
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 4787349

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 55373867) is 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is JJTIDWBSSGXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S/c1-2-9-26-19(27)15-8-7-14(22)10-16(15)23-20(26)29-11-17-24-18(25-28-17)12-3-5-13(21)6-4-12/h2-8,10H,1,9,11H2.
What are the key properties of 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 445.33 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 55373867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).