ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate

C25H26N2O2S — CID 75064886

IUPACethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C=C2C=C(C=C3Sc4ccccc4N3CC)CCC2CC1
InChIInChI=1S/C25H26N2O2S/c1-3-27-22-7-5-6-8-23(22)30-24(27)14-17-9-10-18-11-12-19(15-20(18)13-17)21(16-26)25(28)29-4-2/h5-8,13-15,18H,3-4,9-12H2,1-2H3
InChIKeyUYLRCNPAVNWIOR-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.90
Rot. Bonds4

About ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate

ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate (PubChem CID 75064886) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate
PubChem CID75064886
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Nameethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C=C2C=C(C=C3Sc4ccccc4N3CC)CCC2CC1
InChIInChI=1S/C25H26N2O2S/c1-3-27-22-7-5-6-8-23(22)30-24(27)14-17-9-10-18-11-12-19(15-20(18)13-17)21(16-26)25(28)29-4-2/h5-8,13-15,18H,3-4,9-12H2,1-2H3
InChIKeyUYLRCNPAVNWIOR-UHFFFAOYSA-N
XLogP5.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.90
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-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate?
The IUPAC name of 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) is ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate is CCOC(=O)C(C#N)=C1C=C2C=C(C=C3Sc4ccccc4N3CC)CCC2CC1.
What is the InChIKey of ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate?
The InChIKey is UYLRCNPAVNWIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-3-27-22-7-5-6-8-23(22)30-24(27)14-17-9-10-18-11-12-19(15-20(18)13-17)21(16-26)25(28)29-4-2/h5-8,13-15,18H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate?
ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate has a molecular weight of 418.56 g/mol, XLogP of 5.90, 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-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate is sourced from PubChem (CID 75064886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).