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

C23H21N3S — CID 75064647

IUPAC2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCN1C(=CC2=CC3=CC(=C(C#N)C#N)CCC3CC2)Sc2ccccc21
InChIInChI=1S/C23H21N3S/c1-2-26-21-5-3-4-6-22(21)27-23(26)12-16-7-8-17-9-10-18(13-19(17)11-16)20(14-24)15-25/h3-6,11-13,17H,2,7-10H2,1H3
InChIKeyGBDVTFIIFNVPIM-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.86
Rot. Bonds2

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

2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 75064647) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID75064647
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCN1C(=CC2=CC3=CC(=C(C#N)C#N)CCC3CC2)Sc2ccccc21
InChIInChI=1S/C23H21N3S/c1-2-26-21-5-3-4-6-22(21)27-23(26)12-16-7-8-17-9-10-18(13-19(17)11-16)20(14-24)15-25/h3-6,11-13,17H,2,7-10H2,1H3
InChIKeyGBDVTFIIFNVPIM-UHFFFAOYSA-N
XLogP5.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 75064647) is 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is CCN1C(=CC2=CC3=CC(=C(C#N)C#N)CCC3CC2)Sc2ccccc21.
What is the InChIKey of 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is GBDVTFIIFNVPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c1-2-26-21-5-3-4-6-22(21)27-23(26)12-16-7-8-17-9-10-18(13-19(17)11-16)20(14-24)15-25/h3-6,11-13,17H,2,7-10H2,1H3.
What are the key properties of 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 371.51 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 75064647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).