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

C21H15BrN2OS — CID 24793374

IUPAC8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCc1cccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)c1
InChIInChI=1S/C21H15BrN2OS/c1-12-3-2-4-14(11-12)21-23-20-17(26-21)10-9-16-18(20)19(24-25-16)13-5-7-15(22)8-6-13/h2-8,11H,9-10H2,1H3
InChIKeyVYUDWVJIAPYYJY-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.30
Rot. Bonds2

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

8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 24793374) has the molecular formula C21H15BrN2OS and a molecular weight of 423.34 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID24793374
Molecular FormulaC21H15BrN2OS
Molecular Weight423.34 g/mol
Exact Mass422.01
IUPAC Name8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCc1cccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)c1
InChIInChI=1S/C21H15BrN2OS/c1-12-3-2-4-14(11-12)21-23-20-17(26-21)10-9-16-18(20)19(24-25-16)13-5-7-15(22)8-6-13/h2-8,11H,9-10H2,1H3
InChIKeyVYUDWVJIAPYYJY-UHFFFAOYSA-N
XLogP6.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 24793374) is 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is Cc1cccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)c1.
What is the InChIKey of 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is VYUDWVJIAPYYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2OS/c1-12-3-2-4-14(11-12)21-23-20-17(26-21)10-9-16-18(20)19(24-25-16)13-5-7-15(22)8-6-13/h2-8,11H,9-10H2,1H3.
What are the key properties of 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 423.34 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 24793374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).