2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C22H20ClN3O3S — CID 33275540

IUPAC2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H20ClN3O3S/c1-28-11-5-10-26-21(27)18-8-2-3-9-19(18)25-22(26)30-14-17-13-29-20(24-17)15-6-4-7-16(23)12-15/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyZFGOWJOYVBEZCL-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.03
Rot. Bonds8

About 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 33275540) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID33275540
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H20ClN3O3S/c1-28-11-5-10-26-21(27)18-8-2-3-9-19(18)25-22(26)30-14-17-13-29-20(24-17)15-6-4-7-16(23)12-15/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyZFGOWJOYVBEZCL-UHFFFAOYSA-N
XLogP5.03
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 32514917
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46593592
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 4828131
4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 31932042
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 5199801
2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 6616238

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 33275540) is 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is ZFGOWJOYVBEZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-28-11-5-10-26-21(27)18-8-2-3-9-19(18)25-22(26)30-14-17-13-29-20(24-17)15-6-4-7-16(23)12-15/h2-4,6-9,12-13H,5,10-11,14H2,1H3.
What are the key properties of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 441.94 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 33275540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).