ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

C23H26N2O2S — CID 85436484

IUPACethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C=C(C=C2Sc3ccccc3N2CC)CC(C)(C)C1
InChIInChI=1S/C23H26N2O2S/c1-5-25-19-9-7-8-10-20(19)28-21(25)12-16-11-17(14-23(3,4)13-16)18(15-24)22(26)27-6-2/h7-12H,5-6,13-14H2,1-4H3
InChIKeyFWKSBASWZNIWFR-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.59
Rot. Bonds4

About ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 85436484) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID85436484
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Nameethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C=C(C=C2Sc3ccccc3N2CC)CC(C)(C)C1
InChIInChI=1S/C23H26N2O2S/c1-5-25-19-9-7-8-10-20(19)28-21(25)12-16-11-17(14-23(3,4)13-16)18(15-24)22(26)27-6-2/h7-12H,5-6,13-14H2,1-4H3
InChIKeyFWKSBASWZNIWFR-UHFFFAOYSA-N
XLogP5.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate
CID 75064886
(2Z)-3-ethyl-2-[[(3E)-3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 88871249
2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde
CID 173488997
2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 75064647
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 6336688
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 102342317
ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 121285938
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
CID 59895710
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 85436484) is ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CCOC(=O)C(C#N)=C1C=C(C=C2Sc3ccccc3N2CC)CC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is FWKSBASWZNIWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-5-25-19-9-7-8-10-20(19)28-21(25)12-16-11-17(14-23(3,4)13-16)18(15-24)22(26)27-6-2/h7-12H,5-6,13-14H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 394.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 85436484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).