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

C23H20N2O3S — CID 24747778

IUPAC2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCCOc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1
InChIInChI=1S/C23H20N2O3S/c1-3-27-17-10-6-15(7-11-17)23-24-22-19(29-23)13-12-18-20(22)21(25-28-18)14-4-8-16(26-2)9-5-14/h4-11H,3,12-13H2,1-2H3
InChIKeyVXRCASWHOSPOFB-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.64
Rot. Bonds5

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

2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 24747778) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID24747778
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCCOc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1
InChIInChI=1S/C23H20N2O3S/c1-3-27-17-10-6-15(7-11-17)23-24-22-19(29-23)13-12-18-20(22)21(25-28-18)14-4-8-16(26-2)9-5-14/h4-11H,3,12-13H2,1-2H3
InChIKeyVXRCASWHOSPOFB-UHFFFAOYSA-N
XLogP5.64
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 24747778) is 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is CCOc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is VXRCASWHOSPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-3-27-17-10-6-15(7-11-17)23-24-22-19(29-23)13-12-18-20(22)21(25-28-18)14-4-8-16(26-2)9-5-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 404.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 24747778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).