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

C21H15ClN2O2S — CID 24789519

IUPAC2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCOc1ccc(-c2noc3c2-c2nc(-c4ccc(Cl)cc4)sc2CC3)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-25-15-8-4-12(5-9-15)19-18-16(26-24-19)10-11-17-20(18)23-21(27-17)13-2-6-14(22)7-3-13/h2-9H,10-11H2,1H3
InChIKeyCEQGAOLZAIEWSJ-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.89
Rot. Bonds3

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

2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 24789519) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID24789519
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCOc1ccc(-c2noc3c2-c2nc(-c4ccc(Cl)cc4)sc2CC3)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-25-15-8-4-12(5-9-15)19-18-16(26-24-19)10-11-17-20(18)23-21(27-17)13-2-6-14(22)7-3-13/h2-9H,10-11H2,1H3
InChIKeyCEQGAOLZAIEWSJ-UHFFFAOYSA-N
XLogP5.89
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 24789519) is 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is COc1ccc(-c2noc3c2-c2nc(-c4ccc(Cl)cc4)sc2CC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is CEQGAOLZAIEWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-25-15-8-4-12(5-9-15)19-18-16(26-24-19)10-11-17-20(18)23-21(27-17)13-2-6-14(22)7-3-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 394.88 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 24789519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).