4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline

C17H19N2OS+ — CID 58659961

IUPAC4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C17H19N2OS/c1-18(2)13-7-5-12(6-8-13)17-19(3)15-10-9-14(20-4)11-16(15)21-17/h5-11H,1-4H3/q+1
InChIKeyKYEWCXPNMLEVAV-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.47
Rot. Bonds3

About 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline

4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline (PubChem CID 58659961) has the molecular formula C17H19N2OS+ and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
PubChem CID58659961
Molecular FormulaC17H19N2OS+
Molecular Weight299.42 g/mol
Exact Mass299.12
IUPAC Name4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C17H19N2OS/c1-18(2)13-7-5-12(6-8-13)17-19(3)15-10-9-14(20-4)11-16(15)21-17/h5-11H,1-4H3/q+1
InChIKeyKYEWCXPNMLEVAV-UHFFFAOYSA-N
XLogP3.47
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Flutemetamol F-18
CID 15950376
Flutemetamol
CID 10107393
11C-PiB
CID 2826731
2-(4-Methoxyphenyl)benzothiazole
CID 95753
4-(Benzo(D)Thiazol-2-Ylmethoxy)-2-Methylaniline
CID 935400
2-(4'-(Methylamino)phenyl)-6-hydroxybenzothiazole
CID 10171487
2-(2-Methoxyphenyl)benzothiazole
CID 95764
6-Methoxy-2-methylbenzothiazole
CID 76254
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-ol
CID 11416924
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline (CID 58659961) is 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline is COc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.
What is the InChIKey of 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline?
The InChIKey is KYEWCXPNMLEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2OS/c1-18(2)13-7-5-12(6-8-13)17-19(3)15-10-9-14(20-4)11-16(15)21-17/h5-11H,1-4H3/q+1.
What are the key properties of 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline?
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline has a molecular weight of 299.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 58659961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).