ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine

C27H35N3OS — CID 143222845

IUPACethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine
SMILESCC.COc1cccc(C)c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C9H11N.C8H8N2S.C8H10O.C2H6/c1-7-4-3-5-9(6-7)8(2)10;1-5-2-3-7-6(4-5)8(9)10-11-7;1-7-4-3-5-8(6-7)9-2;1-2/h3-6,10H,1-2H3;2-4H,1H3,(H2,9,10);3-6H,1-2H3;1-2H3/b10-8+;;;
InChIKeyNBWFWKFSXXATCQ-WDMODZRLSA-N
MW449.66 g/mol
LogP7.60
Rot. Bonds2

About ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine

ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine (PubChem CID 143222845) has the molecular formula C27H35N3OS and a molecular weight of 449.66 g/mol. Its IUPAC name is ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine.

Molecular Properties

Compound Nameethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine
PubChem CID143222845
Molecular FormulaC27H35N3OS
Molecular Weight449.66 g/mol
Exact Mass449.25
IUPAC Nameethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine
SMILESCC.COc1cccc(C)c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C9H11N.C8H8N2S.C8H10O.C2H6/c1-7-4-3-5-9(6-7)8(2)10;1-5-2-3-7-6(4-5)8(9)10-11-7;1-7-4-3-5-8(6-7)9-2;1-2/h3-6,10H,1-2H3;2-4H,1H3,(H2,9,10);3-6H,1-2H3;1-2H3/b10-8+;;;
InChIKeyNBWFWKFSXXATCQ-WDMODZRLSA-N
XLogP7.60
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine?
The IUPAC name of ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine (CID 143222845) is ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine.
What is the SMILES notation for ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine?
The canonical SMILES for ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine is CC.COc1cccc(C)c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\C)c1cccc(C)c1.
What is the InChIKey of ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine?
The InChIKey is NBWFWKFSXXATCQ-WDMODZRLSA-N. The full InChI is InChI=1S/C9H11N.C8H8N2S.C8H10O.C2H6/c1-7-4-3-5-9(6-7)8(2)10;1-5-2-3-7-6(4-5)8(9)10-11-7;1-7-4-3-5-8(6-7)9-2;1-2/h3-6,10H,1-2H3;2-4H,1H3,(H2,9,10);3-6H,1-2H3;1-2H3/b10-8+;;;.
What are the key properties of ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine?
ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine has a molecular weight of 449.66 g/mol, XLogP of 7.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-3-methylbenzene;5-methyl-1,2-benzothiazol-3-amine;1-(3-methylphenyl)ethanimine is sourced from PubChem (CID 143222845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).