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

C22H21NO2S2 — CID 54226370

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
SMILESCSc1ccc(C(=O)c2cnoc2C2CC2)c(Cc2ccccc2SC)c1
InChIInChI=1S/C22H21NO2S2/c1-26-17-9-10-18(21(24)19-13-23-25-22(19)14-7-8-14)16(12-17)11-15-5-3-4-6-20(15)27-2/h3-6,9-10,12-14H,7-8,11H2,1-2H3
InChIKeyQGDFFMXHJPKVQN-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.82
Rot. Bonds7

About (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone (PubChem CID 54226370) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
PubChem CID54226370
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
SMILESCSc1ccc(C(=O)c2cnoc2C2CC2)c(Cc2ccccc2SC)c1
InChIInChI=1S/C22H21NO2S2/c1-26-17-9-10-18(21(24)19-13-23-25-22(19)14-7-8-14)16(12-17)11-15-5-3-4-6-20(15)27-2/h3-6,9-10,12-14H,7-8,11H2,1-2H3
InChIKeyQGDFFMXHJPKVQN-UHFFFAOYSA-N
XLogP5.82
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone (CID 54226370) is (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone is CSc1ccc(C(=O)c2cnoc2C2CC2)c(Cc2ccccc2SC)c1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
The InChIKey is QGDFFMXHJPKVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-26-17-9-10-18(21(24)19-13-23-25-22(19)14-7-8-14)16(12-17)11-15-5-3-4-6-20(15)27-2/h3-6,9-10,12-14H,7-8,11H2,1-2H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone has a molecular weight of 395.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 54226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).