2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C21H20N2O3S — CID 166456999

IUPAC2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCCC(C)Oc1nc2c(OCc3ccccc3)ccc(-c3nccs3)c2o1
InChIInChI=1S/C21H20N2O3S/c1-3-14(2)25-21-23-18-17(24-13-15-7-5-4-6-8-15)10-9-16(19(18)26-21)20-22-11-12-27-20/h4-12,14H,3,13H2,1-2H3
InChIKeyPVYHLXFQJKZAGJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.71
Rot. Bonds7

About 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 166456999) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID166456999
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCCC(C)Oc1nc2c(OCc3ccccc3)ccc(-c3nccs3)c2o1
InChIInChI=1S/C21H20N2O3S/c1-3-14(2)25-21-23-18-17(24-13-15-7-5-4-6-8-15)10-9-16(19(18)26-21)20-22-11-12-27-20/h4-12,14H,3,13H2,1-2H3
InChIKeyPVYHLXFQJKZAGJ-UHFFFAOYSA-N
XLogP5.71
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 166456999) is 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is CCC(C)Oc1nc2c(OCc3ccccc3)ccc(-c3nccs3)c2o1.
What is the InChIKey of 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is PVYHLXFQJKZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-14(2)25-21-23-18-17(24-13-15-7-5-4-6-8-15)10-9-16(19(18)26-21)20-22-11-12-27-20/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 380.47 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-4-phenylmethoxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 166456999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).