2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one

C59H68N4O5S2 — CID 161486695

IUPAC2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2cc(C(C)C)ccc2o1.CC(=O)Cc1nc2cc(C(C)C)ccc2s1.CC(C)c1ccc2occc2c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C13H15NO2.C13H15NOS.C11H13NO.C11H13NS.C11H12O/c2*1-8(2)10-4-5-12-11(7-10)14-13(16-12)6-9(3)15;2*1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11/h2*4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3
InChIKeyWFBHSOPOBTYSKH-UHFFFAOYSA-N
MW977.35 g/mol
LogP17.18
Rot. Bonds9

About 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one

2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one (PubChem CID 161486695) has the molecular formula C59H68N4O5S2 and a molecular weight of 977.35 g/mol. Its IUPAC name is 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one.

Molecular Properties

Compound Name2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one
PubChem CID161486695
Molecular FormulaC59H68N4O5S2
Molecular Weight977.35 g/mol
Exact Mass976.46
IUPAC Name2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2cc(C(C)C)ccc2o1.CC(=O)Cc1nc2cc(C(C)C)ccc2s1.CC(C)c1ccc2occc2c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C13H15NO2.C13H15NOS.C11H13NO.C11H13NS.C11H12O/c2*1-8(2)10-4-5-12-11(7-10)14-13(16-12)6-9(3)15;2*1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11/h2*4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3
InChIKeyWFBHSOPOBTYSKH-UHFFFAOYSA-N
XLogP17.18
TPSA125.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.35
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
The IUPAC name of 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one (CID 161486695) is 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one.
What is the SMILES notation for 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
The canonical SMILES for 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one is CC(=O)Cc1nc2cc(C(C)C)ccc2o1.CC(=O)Cc1nc2cc(C(C)C)ccc2s1.CC(C)c1ccc2occc2c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
The InChIKey is WFBHSOPOBTYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C13H15NOS.C11H13NO.C11H13NS.C11H12O/c2*1-8(2)10-4-5-12-11(7-10)14-13(16-12)6-9(3)15;2*1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11/h2*4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3.
What are the key properties of 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one has a molecular weight of 977.35 g/mol, XLogP of 17.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1-benzofuran;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one is sourced from PubChem (CID 161486695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).