2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone

C22H16ClN3O2S — CID 2745712

IUPAC2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C22H16ClN3O2S/c1-14-20(21(26-28-14)16-7-9-17(23)10-8-16)18-11-12-24-22(25-18)29-13-19(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyAZOWTOZAYLLREH-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.74
Rot. Bonds6

About 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 2745712) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID2745712
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C22H16ClN3O2S/c1-14-20(21(26-28-14)16-7-9-17(23)10-8-16)18-11-12-24-22(25-18)29-13-19(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyAZOWTOZAYLLREH-UHFFFAOYSA-N
XLogP5.74
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 2765355
CID 2765355
CID 11654334
CID 11654334
CID 25005874
CID 25005874
CID 67196472
CID 67196472
CID 118517237
CID 118517237
CID 2745711
CID 2745711
CID 5103515
CID 5103515
CID 2745715
CID 2745715
CID 2745722
CID 2745722
CID 2745617
CID 2745617
CID 2745640
CID 2745640
CID 2745653
CID 2745653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 2745712) is 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone is Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is AZOWTOZAYLLREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-14-20(21(26-28-14)16-7-9-17(23)10-8-16)18-11-12-24-22(25-18)29-13-19(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 421.91 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 2745712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).