[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium

C23H30N4OS+2 — CID 123959958

IUPAC[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
SMILESCN(C)c1ccc(C=Cc2sc3cc(NC(=O)C[N+](C)(C)C)ccc3[n+]2C)cc1
InChIInChI=1S/C23H29N4OS/c1-25(2)19-11-7-17(8-12-19)9-14-23-26(3)20-13-10-18(15-21(20)29-23)24-22(28)16-27(4,5)6/h7-15H,16H2,1-6H3/q+1/p+1
InChIKeyAWOPTPXIGSBQAR-UHFFFAOYSA-O
MW410.59 g/mol
LogP3.61
Rot. Bonds6

About [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium

[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium (PubChem CID 123959958) has the molecular formula C23H30N4OS+2 and a molecular weight of 410.59 g/mol. Its IUPAC name is [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
PubChem CID123959958
Molecular FormulaC23H30N4OS+2
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
SMILESCN(C)c1ccc(C=Cc2sc3cc(NC(=O)C[N+](C)(C)C)ccc3[n+]2C)cc1
InChIInChI=1S/C23H29N4OS/c1-25(2)19-11-7-17(8-12-19)9-14-23-26(3)20-13-10-18(15-21(20)29-23)24-22(28)16-27(4,5)6/h7-15H,16H2,1-6H3/q+1/p+1
InChIKeyAWOPTPXIGSBQAR-UHFFFAOYSA-O
XLogP3.61
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
N-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-methoxyacetamide
CID 174721053
2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide
CID 71607545
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide
CID 135703100
4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
CID 67572081
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11123424

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium (CID 123959958) is [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium is CN(C)c1ccc(C=Cc2sc3cc(NC(=O)C[N+](C)(C)C)ccc3[n+]2C)cc1.
What is the InChIKey of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
The InChIKey is AWOPTPXIGSBQAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N4OS/c1-25(2)19-11-7-17(8-12-19)9-14-23-26(3)20-13-10-18(15-21(20)29-23)24-22(28)16-27(4,5)6/h7-15H,16H2,1-6H3/q+1/p+1.
What are the key properties of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium has a molecular weight of 410.59 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 123959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).