1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium

C24H21N2S+ — CID 6912105

IUPAC1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESC/C(=C\c1sc2ccc3ccccc3c2[n+]1C)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C24H20N2S/c1-15(23-16(2)25-20-11-7-6-10-19(20)23)14-22-26(3)24-18-9-5-4-8-17(18)12-13-21(24)27-22/h4-14H,1-3H3/p+1
InChIKeyZGQNWMATNYKDCO-UHFFFAOYSA-O
MW369.51 g/mol
LogP6.23
Rot. Bonds2

About 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium

1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium (PubChem CID 6912105) has the molecular formula C24H21N2S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
PubChem CID6912105
Molecular FormulaC24H21N2S+
Molecular Weight369.51 g/mol
Exact Mass369.14
IUPAC Name1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESC/C(=C\c1sc2ccc3ccccc3c2[n+]1C)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C24H20N2S/c1-15(23-16(2)25-20-11-7-6-10-19(20)23)14-22-26(3)24-18-9-5-4-8-17(18)12-13-21(24)27-22/h4-14H,1-3H3/p+1
InChIKeyZGQNWMATNYKDCO-UHFFFAOYSA-O
XLogP6.23
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6914374
2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
CID 21119115
(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
CID 126959698
(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
CID 82299974
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
3-[1-(2-methyl-1H-indol-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 4866736
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
CID 170645728
CID 170645728

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The IUPAC name of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium (CID 6912105) is 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The canonical SMILES for 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium is C/C(=C\c1sc2ccc3ccccc3c2[n+]1C)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
The InChIKey is ZGQNWMATNYKDCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2S/c1-15(23-16(2)25-20-11-7-6-10-19(20)23)14-22-26(3)24-18-9-5-4-8-17(18)12-13-21(24)27-22/h4-14H,1-3H3/p+1.
What are the key properties of 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium?
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium has a molecular weight of 369.51 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 6912105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).