(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine

C21H22N3S+ — CID 177394036

IUPAC(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
SMILESCN1/C(=C/C=N/c2sc3ccccc3[n+]2C)C(C)(C)c2ccccc21
InChIInChI=1S/C21H22N3S/c1-21(2)15-9-5-6-10-16(15)23(3)19(21)13-14-22-20-24(4)17-11-7-8-12-18(17)25-20/h5-14H,1-4H3/q+1
InChIKeyVHKQQIYHAUSGTM-UHFFFAOYSA-N
MW348.50 g/mol
LogP4.74
Rot. Bonds2

About (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine

(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine (PubChem CID 177394036) has the molecular formula C21H22N3S+ and a molecular weight of 348.50 g/mol. Its IUPAC name is (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine.

Molecular Properties

Compound Name(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
PubChem CID177394036
Molecular FormulaC21H22N3S+
Molecular Weight348.50 g/mol
Exact Mass348.15
IUPAC Name(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
SMILESCN1/C(=C/C=N/c2sc3ccccc3[n+]2C)C(C)(C)c2ccccc21
InChIInChI=1S/C21H22N3S/c1-21(2)15-9-5-6-10-16(15)23(3)19(21)13-14-22-20-24(4)17-11-7-8-12-18(17)25-20/h5-14H,1-4H3/q+1
InChIKeyVHKQQIYHAUSGTM-UHFFFAOYSA-N
XLogP4.74
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2859122
(2Z)-N-(4-phenyldiazenylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 30223942
N-naphthalen-2-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 2830673
(2Z)-N-pyridin-4-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 21179247
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 118242626
(2Z)-N-(4-tert-butylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 2334878
(E,2Z)-N-(1,3-thiazol-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 21179241
N-(2-tert-butylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 5215508
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921

Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine?
The IUPAC name of (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine (CID 177394036) is (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine.
What is the SMILES notation for (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine?
The canonical SMILES for (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine is CN1/C(=C/C=N/c2sc3ccccc3[n+]2C)C(C)(C)c2ccccc21.
What is the InChIKey of (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine?
The InChIKey is VHKQQIYHAUSGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3S/c1-21(2)15-9-5-6-10-16(15)23(3)19(21)13-14-22-20-24(4)17-11-7-8-12-18(17)25-20/h5-14H,1-4H3/q+1.
What are the key properties of (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine?
(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine has a molecular weight of 348.50 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine is sourced from PubChem (CID 177394036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).