2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole

C22H17NOS — CID 70352562

IUPAC2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc2c(c1)Sc1ccccc1C2c1ccccc1C1=NCCO1
InChIInChI=1S/C22H17NOS/c1-2-8-16(22-23-13-14-24-22)15(7-1)21-17-9-3-5-11-19(17)25-20-12-6-4-10-18(20)21/h1-12,21H,13-14H2
InChIKeyIOJSQPZWLAOEJA-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.11
Rot. Bonds2

About 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole

2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 70352562) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID70352562
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc2c(c1)Sc1ccccc1C2c1ccccc1C1=NCCO1
InChIInChI=1S/C22H17NOS/c1-2-8-16(22-23-13-14-24-22)15(7-1)21-17-9-3-5-11-19(17)25-20-12-6-4-10-18(20)21/h1-12,21H,13-14H2
InChIKeyIOJSQPZWLAOEJA-UHFFFAOYSA-N
XLogP5.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole (CID 70352562) is 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole is c1ccc2c(c1)Sc1ccccc1C2c1ccccc1C1=NCCO1.
What is the InChIKey of 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is IOJSQPZWLAOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-2-8-16(22-23-13-14-24-22)15(7-1)21-17-9-3-5-11-19(17)25-20-12-6-4-10-18(20)21/h1-12,21H,13-14H2.
What are the key properties of 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole?
2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 343.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 70352562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).