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

C21H27N2OS+ — CID 72652237

IUPAC3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole
SMILESCCN1C(=CC=Cc2sc(C)c(C)[n+]2CC)Oc2cc(C)c(C)cc21
InChIInChI=1S/C21H27N2OS/c1-7-22-16(5)17(6)25-21(22)11-9-10-20-23(8-2)18-12-14(3)15(4)13-19(18)24-20/h9-13H,7-8H2,1-6H3/q+1
InChIKeyYFAZEPZVBPLYOB-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.06
Rot. Bonds4

About 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

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 (PubChem CID 72652237) has the molecular formula C21H27N2OS+ and a molecular weight of 355.53 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]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole
PubChem CID72652237
Molecular FormulaC21H27N2OS+
Molecular Weight355.53 g/mol
Exact Mass355.18
IUPAC Name3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole
SMILESCCN1C(=CC=Cc2sc(C)c(C)[n+]2CC)Oc2cc(C)c(C)cc21
InChIInChI=1S/C21H27N2OS/c1-7-22-16(5)17(6)25-21(22)11-9-10-20-23(8-2)18-12-14(3)15(4)13-19(18)24-20/h9-13H,7-8H2,1-6H3/q+1
InChIKeyYFAZEPZVBPLYOB-UHFFFAOYSA-N
XLogP5.06
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.06
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

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide
CID 90474322
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
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide
CID 138401991
5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide
CID 162305063
3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
CID 123243456
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
CID 134108767
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
CID 174145776
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
butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 11093974
5-chloro-2-[3-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzoxazole
CID 59423012
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1,3]oxazolo[4,5-b]pyridin-3-ium-2-yl)prop-2-enylidene]-[1,3]oxazolo[4,5-b]pyridine
CID 23530100

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]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 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) is 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.
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]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 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 is CCN1C(=CC=Cc2sc(C)c(C)[n+]2CC)Oc2cc(C)c(C)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]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is YFAZEPZVBPLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2OS/c1-7-22-16(5)17(6)25-21(22)11-9-10-20-23(8-2)18-12-14(3)15(4)13-19(18)24-20/h9-13H,7-8H2,1-6H3/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]-5,6-dimethyl-1,3-benzoxazole?
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 has a molecular weight of 355.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 72652237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).