2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile

C31H28N4S2 — CID 44669355

IUPAC2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
SMILESCCN1/C(=C/C=C2\CCC/C(=C\C=C3/Sc4ccccc4N3CC)C2=C(C#N)C#N)Sc2ccccc21
InChIInChI=1S/C31H28N4S2/c1-3-34-25-12-5-7-14-27(25)36-29(34)18-16-22-10-9-11-23(31(22)24(20-32)21-33)17-19-30-35(4-2)26-13-6-8-15-28(26)37-30/h5-8,12-19H,3-4,9-11H2,1-2H3/b22-16+,23-17+,29-18-,30-19-
InChIKeyAUNNOOXNARRSIW-INDCHUMNSA-N
MW520.73 g/mol
LogP8.31
Rot. Bonds4

About 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile

2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile (PubChem CID 44669355) has the molecular formula C31H28N4S2 and a molecular weight of 520.73 g/mol. Its IUPAC name is 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
PubChem CID44669355
Molecular FormulaC31H28N4S2
Molecular Weight520.73 g/mol
Exact Mass520.18
IUPAC Name2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
SMILESCCN1/C(=C/C=C2\CCC/C(=C\C=C3/Sc4ccccc4N3CC)C2=C(C#N)C#N)Sc2ccccc21
InChIInChI=1S/C31H28N4S2/c1-3-34-25-12-5-7-14-27(25)36-29(34)18-16-22-10-9-11-23(31(22)24(20-32)21-33)17-19-30-35(4-2)26-13-6-8-15-28(26)37-30/h5-8,12-19H,3-4,9-11H2,1-2H3/b22-16+,23-17+,29-18-,30-19-
InChIKeyAUNNOOXNARRSIW-INDCHUMNSA-N
XLogP8.31
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile?
The IUPAC name of 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile (CID 44669355) is 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile is CCN1/C(=C/C=C2\CCC/C(=C\C=C3/Sc4ccccc4N3CC)C2=C(C#N)C#N)Sc2ccccc21.
What is the InChIKey of 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile?
The InChIKey is AUNNOOXNARRSIW-INDCHUMNSA-N. The full InChI is InChI=1S/C31H28N4S2/c1-3-34-25-12-5-7-14-27(25)36-29(34)18-16-22-10-9-11-23(31(22)24(20-32)21-33)17-19-30-35(4-2)26-13-6-8-15-28(26)37-30/h5-8,12-19H,3-4,9-11H2,1-2H3/b22-16+,23-17+,29-18-,30-19-.
What are the key properties of 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile?
2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile has a molecular weight of 520.73 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile is sourced from PubChem (CID 44669355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).