methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one

C117H149N7O8S3 — CID 157072065

IUPACmethane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one
SMILESC.C.C.C.C.C/N=C/c1ccc(C(C)C)cc1.CC(=O)Cc1nc2cc(C(C)C)ccc2o1.CC(=O)Cc1nc2cc(C(C)C)ccc2s1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2occc2c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C13H15NO2.C13H15NOS.C11H13NO.C11H13NS.C11H15N.3C11H12O.C10H11NO.C10H11NS.5CH4/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;1-9(2)11-6-4-10(5-7-11)8-12-3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;;;;;/h2*4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3;4-9H,1-3H3;3*3-8H,1-2H3;2*3-7H,1-2H3;5*1H4/b;;;;12-8+;;;;;;;;;;
InChIKeyACNXDGKYKXXIPS-ANASFVOTSA-N
MW1877.72 g/mol
LogP36.70
Rot. Bonds15

About methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one

methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one (PubChem CID 157072065) has the molecular formula C117H149N7O8S3 and a molecular weight of 1877.72 g/mol. Its IUPAC name is methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one.

Molecular Properties

Compound Namemethane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one
PubChem CID157072065
Molecular FormulaC117H149N7O8S3
Molecular Weight1877.72 g/mol
Exact Mass1876.06
IUPAC Namemethane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one
SMILESC.C.C.C.C.C/N=C/c1ccc(C(C)C)cc1.CC(=O)Cc1nc2cc(C(C)C)ccc2o1.CC(=O)Cc1nc2cc(C(C)C)ccc2s1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2occc2c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C13H15NO2.C13H15NOS.C11H13NO.C11H13NS.C11H15N.3C11H12O.C10H11NO.C10H11NS.5CH4/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;1-9(2)11-6-4-10(5-7-11)8-12-3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;;;;;/h2*4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3;4-9H,1-3H3;3*3-8H,1-2H3;2*3-7H,1-2H3;5*1H4/b;;;;12-8+;;;;;;;;;;
InChIKeyACNXDGKYKXXIPS-ANASFVOTSA-N
XLogP36.70
TPSA202.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001877.72
LogP ≤ 536.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;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 methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
The IUPAC name of methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one (CID 157072065) is methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one.
What is the SMILES notation for methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
The canonical SMILES for methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one is C.C.C.C.C.C/N=C/c1ccc(C(C)C)cc1.CC(=O)Cc1nc2cc(C(C)C)ccc2o1.CC(=O)Cc1nc2cc(C(C)C)ccc2s1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2occc2c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
The InChIKey is ACNXDGKYKXXIPS-ANASFVOTSA-N. The full InChI is InChI=1S/C13H15NO2.C13H15NOS.C11H13NO.C11H13NS.C11H15N.3C11H12O.C10H11NO.C10H11NS.5CH4/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;1-9(2)11-6-4-10(5-7-11)8-12-3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;;;;;/h2*4-5,7-8H,6H2,1-3H3;2*4-7H,1-3H3;4-9H,1-3H3;3*3-8H,1-2H3;2*3-7H,1-2H3;5*1H4/b;;;;12-8+;;;;;;;;;;.
What are the key properties of methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one?
methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one has a molecular weight of 1877.72 g/mol, XLogP of 36.70, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-one;6-propan-2-yl-1,3-benzoxazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one is sourced from PubChem (CID 157072065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).