(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate

C21H21ClN2O5S — CID 159254244

IUPAC(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
SMILESCCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2C)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H21N2OS.ClHO4/c1-4-23-16-9-5-7-11-18(16)24-20(23)13-15(2)14-21-22(3)17-10-6-8-12-19(17)25-21;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKVRNKKBJTXXUMV-UHFFFAOYSA-M
MW448.93 g/mol
LogP0.13
Rot. Bonds3

About (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate

(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate (PubChem CID 159254244) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
PubChem CID159254244
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
SMILESCCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2C)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H21N2OS.ClHO4/c1-4-23-16-9-5-7-11-18(16)24-20(23)13-15(2)14-21-22(3)17-10-6-8-12-19(17)25-21;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKVRNKKBJTXXUMV-UHFFFAOYSA-M
XLogP0.13
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
CID 140595496
N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide
CID 121354862
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate
CID 73242382
3-[2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 53425636
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 2305177
ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54402971
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
(2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide
CID 10555420
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-3-methylsulfanylcyclobut-2-en-1-one
CID 153467515
2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 76518023
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
CID 57017652

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate (CID 159254244) is (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate is CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2C)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate?
The InChIKey is KVRNKKBJTXXUMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2OS.ClHO4/c1-4-23-16-9-5-7-11-18(16)24-20(23)13-15(2)14-21-22(3)17-10-6-8-12-19(17)25-21;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate?
(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate has a molecular weight of 448.93 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate is sourced from PubChem (CID 159254244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).