[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C21H18ClNO3S — CID 67718243

IUPAC[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1cccc(Cl)c1Cc1ccccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H18ClNO3S/c1-27(25)19-8-4-7-18(22)16(19)11-14-5-2-3-6-15(14)20(24)17-12-23-26-21(17)13-9-10-13/h2-8,12-13H,9-11H2,1H3
InChIKeyOTTJMXOFOLYDDB-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.76
Rot. Bonds6

About [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 67718243) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID67718243
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1cccc(Cl)c1Cc1ccccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H18ClNO3S/c1-27(25)19-8-4-7-18(22)16(19)11-14-5-2-3-6-15(14)20(24)17-12-23-26-21(17)13-9-10-13/h2-8,12-13H,9-11H2,1H3
InChIKeyOTTJMXOFOLYDDB-UHFFFAOYSA-N
XLogP4.76
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54564436
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54389085
[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54386377
(5-cyclopropyl-1,2-oxazol-4-yl)-[3-(2-methoxyethoxy)-2-methylsulfinylphenyl]methanone
CID 54490897
(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67803231
(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67779013
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54226370
[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54473088
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174312689
[2-[(4-chlorophenyl)methyl]-4-fluorophenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67718573
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 67718243) is [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)c1cccc(Cl)c1Cc1ccccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is OTTJMXOFOLYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-27(25)19-8-4-7-18(22)16(19)11-14-5-2-3-6-15(14)20(24)17-12-23-26-21(17)13-9-10-13/h2-8,12-13H,9-11H2,1H3.
What are the key properties of [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 399.90 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 67718243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).