2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

C33H35N2OS+ — CID 20618296

IUPAC2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
SMILESCCN1/C(=C/C2=C/C(=C/c3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2cc(C)c(C)cc21
InChIInChI=1S/C33H35N2OS/c1-7-35-27-14-21(2)22(3)15-29(27)37-31(35)18-24-16-23(19-33(4,5)20-24)17-30-34(6)32-26-11-9-8-10-25(26)12-13-28(32)36-30/h8-18H,7,19-20H2,1-6H3/q+1
InChIKeyNDSLBMVFWGOXOX-UHFFFAOYSA-N
MW507.72 g/mol
LogP8.63
Rot. Bonds3

About 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 20618296) has the molecular formula C33H35N2OS+ and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

Compound Name2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
PubChem CID20618296
Molecular FormulaC33H35N2OS+
Molecular Weight507.72 g/mol
Exact Mass507.25
IUPAC Name2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
SMILESCCN1/C(=C/C2=C/C(=C/c3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2cc(C)c(C)cc21
InChIInChI=1S/C33H35N2OS/c1-7-35-27-14-21(2)22(3)15-29(27)37-31(35)18-24-16-23(19-33(4,5)20-24)17-30-34(6)32-26-11-9-8-10-25(26)12-13-28(32)36-30/h8-18H,7,19-20H2,1-6H3/q+1
InChIKeyNDSLBMVFWGOXOX-UHFFFAOYSA-N
XLogP8.63
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium with MolForge

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Launch Full Analysis

Related Compounds

GNF-Pf-1852
CID 5718631
(E)-3-ethyl-2-(2-(phenylamino)but-1-en-1-yl)naphtho[2,3-d]oxazol-3-ium iodide
CID 16187710
(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 135515319
(2Z,5E)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
CID 136002166
(2Z,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-4,5-dihydrobenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 136002168
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821
(2Z)-1-ethyl-2-[(E)-3-(1-ethyl-2-benzo[e][1,3]benzoxazol-1-iumyl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate
CID 5475028
2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
CID 90666937
1-Ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole
CID 419909
1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]oxazol-2(1H)-ylidene)-1-propen-1-yl]naphtho[1,2-d][1,3]oxazol-1-ium 4-methylbenzenesulfonate
CID 25241583
Benzoxazolium, 3-ethyl-2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-5-phenyl-, 4-methylbenzenesulfonate (1:1)
CID 165360430
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]benzo[e][1,3]benzoxazole
CID 172463882

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
The IUPAC name of 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (CID 20618296) is 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.
What is the SMILES notation for 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
The canonical SMILES for 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is CCN1/C(=C/C2=C/C(=C/c3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2cc(C)c(C)cc21.
What is the InChIKey of 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
The InChIKey is NDSLBMVFWGOXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2OS/c1-7-35-27-14-21(2)22(3)15-29(27)37-31(35)18-24-16-23(19-33(4,5)20-24)17-30-34(6)32-26-11-9-8-10-25(26)12-13-28(32)36-30/h8-18H,7,19-20H2,1-6H3/q+1.
What are the key properties of 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 507.72 g/mol, XLogP of 8.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 20618296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).