[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C21H18ClNO3S — CID 54386377

IUPAC[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C21H18ClNO3S/c1-27(25)17-7-8-18(15(11-17)9-13-3-2-4-16(22)10-13)20(24)19-12-23-26-21(19)14-5-6-14/h2-4,7-8,10-12,14H,5-6,9H2,1H3
InChIKeyVDNHXPNXMDHSPO-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.76
Rot. Bonds6

About [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54386377) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54386377
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C21H18ClNO3S/c1-27(25)17-7-8-18(15(11-17)9-13-3-2-4-16(22)10-13)20(24)19-12-23-26-21(19)14-5-6-14/h2-4,7-8,10-12,14H,5-6,9H2,1H3
InChIKeyVDNHXPNXMDHSPO-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

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Related Compounds

(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67803231
[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18953307
1-[5-[(3-chlorophenyl)methyl]-1,2-oxazol-4-yl]ethanone
CID 115093711
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54389085
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621084
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337
2-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
CID 174270872
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54564436
(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
CID 54247454
[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950261
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54386377) is [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(Cc2cccc(Cl)c2)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is VDNHXPNXMDHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-27(25)17-7-8-18(15(11-17)9-13-3-2-4-16(22)10-13)20(24)19-12-23-26-21(19)14-5-6-14/h2-4,7-8,10-12,14H,5-6,9H2,1H3.
What are the key properties of [2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(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-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54386377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).