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'}

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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).