3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole

C19H22N3O2S2+ — CID 161159960

IUPAC3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2sc(C)c(C)[n+]2CC)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H22N3O2S2/c1-5-20-13(3)14(4)25-18(20)8-7-9-19-21(6-2)16-12-15(22(23)24)10-11-17(16)26-19/h7-12H,5-6H2,1-4H3/q+1
InChIKeyBRXYPTHPLMYGDH-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.07
Rot. Bonds5

About 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole

3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole (PubChem CID 161159960) has the molecular formula C19H22N3O2S2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole
PubChem CID161159960
Molecular FormulaC19H22N3O2S2+
Molecular Weight388.54 g/mol
Exact Mass388.11
IUPAC Name3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2sc(C)c(C)[n+]2CC)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H22N3O2S2/c1-5-20-13(3)14(4)25-18(20)8-7-9-19-21(6-2)16-12-15(22(23)24)10-11-17(16)26-19/h7-12H,5-6H2,1-4H3/q+1
InChIKeyBRXYPTHPLMYGDH-UHFFFAOYSA-N
XLogP5.07
TPSA50.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-5-ol
CID 10930505
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
CID 2332446
3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole
CID 72652237
2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide
CID 75611665
3-ethyl-2-[3-(3-ethyl-6-nitro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-6-nitro-1,3-benzothiazole chloride
CID 57371048
5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate
CID 88803600
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197
1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899
3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
CID 54462988
2-[(2E)-3-ethyl-2-[(E)-3-[3-ethyl-6-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]ethanol
CID 6167527

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole (CID 161159960) is 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole is CCN1C(=CC=Cc2sc(C)c(C)[n+]2CC)Sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole?
The InChIKey is BRXYPTHPLMYGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O2S2/c1-5-20-13(3)14(4)25-18(20)8-7-9-19-21(6-2)16-12-15(22(23)24)10-11-17(16)26-19/h7-12H,5-6H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole?
3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole has a molecular weight of 388.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 161159960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).