[2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone

C21H18ClNO2S — CID 54318251

IUPAC[2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSc1ccc(Cc2ccccc2C(=O)c2conc2C2CC2)c(Cl)c1
InChIInChI=1S/C21H18ClNO2S/c1-26-16-9-8-15(19(22)11-16)10-14-4-2-3-5-17(14)21(24)18-12-25-23-20(18)13-6-7-13/h2-5,8-9,11-13H,6-7,10H2,1H3
InChIKeySPTRNAFFAIOOFI-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.75
Rot. Bonds6

About [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54318251) has the molecular formula C21H18ClNO2S and a molecular weight of 383.90 g/mol. Its IUPAC name is [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54318251
Molecular FormulaC21H18ClNO2S
Molecular Weight383.90 g/mol
Exact Mass383.07
IUPAC Name[2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSc1ccc(Cc2ccccc2C(=O)c2conc2C2CC2)c(Cl)c1
InChIInChI=1S/C21H18ClNO2S/c1-26-16-9-8-15(19(22)11-16)10-14-4-2-3-5-17(14)21(24)18-12-25-23-20(18)13-6-7-13/h2-5,8-9,11-13H,6-7,10H2,1H3
InChIKeySPTRNAFFAIOOFI-UHFFFAOYSA-N
XLogP5.75
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54318251) is [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone is CSc1ccc(Cc2ccccc2C(=O)c2conc2C2CC2)c(Cl)c1.
What is the InChIKey of [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is SPTRNAFFAIOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2S/c1-26-16-9-8-15(19(22)11-16)10-14-4-2-3-5-17(14)21(24)18-12-25-23-20(18)13-6-7-13/h2-5,8-9,11-13H,6-7,10H2,1H3.
What are the key properties of [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 383.90 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-methylsulfanylphenyl)methyl]phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54318251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).