8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

C21H15ClN2OS — CID 23641036

IUPAC8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2
InChIInChI=1S/C21H15ClN2OS/c1-12-4-2-3-5-15(12)21-23-20-17(26-21)11-10-16-18(20)19(24-25-16)13-6-8-14(22)9-7-13/h2-9H,10-11H2,1H3
InChIKeyYPSGTRAJDWYWBH-UHFFFAOYSA-N
MW378.88 g/mol
LogP6.19
Rot. Bonds2

About 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 23641036) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID23641036
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2
InChIInChI=1S/C21H15ClN2OS/c1-12-4-2-3-5-15(12)21-23-20-17(26-21)11-10-16-18(20)19(24-25-16)13-6-8-14(22)9-7-13/h2-9H,10-11H2,1H3
InChIKeyYPSGTRAJDWYWBH-UHFFFAOYSA-N
XLogP6.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 23641036) is 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is Cc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2.
What is the InChIKey of 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is YPSGTRAJDWYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c1-12-4-2-3-5-15(12)21-23-20-17(26-21)11-10-16-18(20)19(24-25-16)13-6-8-14(22)9-7-13/h2-9H,10-11H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 378.88 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 23641036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).