(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C17H16ClNO3S — CID 67779013

IUPAC(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCC=Cc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1S(C)=O
InChIInChI=1S/C17H16ClNO3S/c1-3-4-11-14(18)8-7-12(17(11)23(2)21)15(20)13-9-19-22-16(13)10-5-6-10/h3-4,7-10H,5-6H2,1-2H3
InChIKeyRAMWKSFJSNWYCP-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.21
Rot. Bonds5

About (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 67779013) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID67779013
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCC=Cc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1S(C)=O
InChIInChI=1S/C17H16ClNO3S/c1-3-4-11-14(18)8-7-12(17(11)23(2)21)15(20)13-9-19-22-16(13)10-5-6-10/h3-4,7-10H,5-6H2,1-2H3
InChIKeyRAMWKSFJSNWYCP-UHFFFAOYSA-N
XLogP4.21
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.21
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-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54473088
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
[2-[(3-chlorophenyl)methyl]-4-methylsulfinylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54386377
(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
CID 54247454
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
(5-cyclopropyl-1,2-oxazol-4-yl)-[3-(2-methoxyethoxy)-2-methylsulfinylphenyl]methanone
CID 54490897
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67718243
[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950291
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 67779013) is (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CC=Cc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1S(C)=O.
What is the InChIKey of (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is RAMWKSFJSNWYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-3-4-11-14(18)8-7-12(17(11)23(2)21)15(20)13-9-19-22-16(13)10-5-6-10/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 349.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 67779013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).