2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

C20H20N3S+ — CID 59034857

IUPAC2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCN1C(=CC=Cc2sc3ccccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C20H20N3S/c1-21-15-9-4-5-10-16(15)22(2)19(21)13-8-14-20-23(3)17-11-6-7-12-18(17)24-20/h4-14H,1-3H3/q+1
InChIKeyDGRXAPOJKJIUGT-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.17
Rot. Bonds2

About 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 59034857) has the molecular formula C20H20N3S+ and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID59034857
Molecular FormulaC20H20N3S+
Molecular Weight334.47 g/mol
Exact Mass334.14
IUPAC Name2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCN1C(=CC=Cc2sc3ccccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C20H20N3S/c1-21-15-9-4-5-10-16(15)22(2)19(21)13-8-14-20-23(3)17-11-6-7-12-18(17)24-20/h4-14H,1-3H3/q+1
InChIKeyDGRXAPOJKJIUGT-UHFFFAOYSA-N
XLogP4.17
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 90666967
2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
CID 14496513
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 10150699
2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanol
CID 135706099
2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate
CID 135706098
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 87384760
2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 72533055
ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54402971
2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 89424735
3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2859122

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (CID 59034857) is 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is CN1C(=CC=Cc2sc3ccccc3[n+]2C)N(C)c2ccccc21.
What is the InChIKey of 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is DGRXAPOJKJIUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3S/c1-21-15-9-4-5-10-16(15)22(2)19(21)13-8-14-20-23(3)17-11-6-7-12-18(17)24-20/h4-14H,1-3H3/q+1.
What are the key properties of 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 334.47 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59034857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).