4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine

C23H23N2OS+ — CID 57394203

IUPAC4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
SMILESCOc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)c3ccccc13)[n+]2C
InChIInChI=1S/C23H23N2OS/c1-24(2)20-12-9-16(18-7-5-6-8-19(18)20)10-14-23-25(3)21-13-11-17(26-4)15-22(21)27-23/h5-15H,1-4H3/q+1
InChIKeyGBIZOSZMYZCUJY-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.12
Rot. Bonds4

About 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine

4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine (PubChem CID 57394203) has the molecular formula C23H23N2OS+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
PubChem CID57394203
Molecular FormulaC23H23N2OS+
Molecular Weight375.52 g/mol
Exact Mass375.15
IUPAC Name4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
SMILESCOc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)c3ccccc13)[n+]2C
InChIInChI=1S/C23H23N2OS/c1-24(2)20-12-9-16(18-7-5-6-8-19(18)20)10-14-23-25(3)21-13-11-17(26-4)15-22(21)27-23/h5-15H,1-4H3/q+1
InChIKeyGBIZOSZMYZCUJY-UHFFFAOYSA-N
XLogP5.12
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine?
The IUPAC name of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine (CID 57394203) is 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine is COc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)c3ccccc13)[n+]2C.
What is the InChIKey of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine?
The InChIKey is GBIZOSZMYZCUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2OS/c1-24(2)20-12-9-16(18-7-5-6-8-19(18)20)10-14-23-25(3)21-13-11-17(26-4)15-22(21)27-23/h5-15H,1-4H3/q+1.
What are the key properties of 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine?
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 375.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 57394203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).