2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile

C16H15N5S2 — CID 101016111

IUPAC2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile
SMILESCCN(CC)c1cnc(/C=C/c2cnc(C=C(C#N)C#N)s2)s1
InChIInChI=1S/C16H15N5S2/c1-3-21(4-2)16-11-20-14(23-16)6-5-13-10-19-15(22-13)7-12(8-17)9-18/h5-7,10-11H,3-4H2,1-2H3/b6-5+
InChIKeyLHQBMGZOQQATMY-AATRIKPKSA-N
MW341.47 g/mol
LogP4.05
Rot. Bonds6

About 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile

2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile (PubChem CID 101016111) has the molecular formula C16H15N5S2 and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile
PubChem CID101016111
Molecular FormulaC16H15N5S2
Molecular Weight341.47 g/mol
Exact Mass341.08
IUPAC Name2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile
SMILESCCN(CC)c1cnc(/C=C/c2cnc(C=C(C#N)C#N)s2)s1
InChIInChI=1S/C16H15N5S2/c1-3-21(4-2)16-11-20-14(23-16)6-5-13-10-19-15(22-13)7-12(8-17)9-18/h5-7,10-11H,3-4H2,1-2H3/b6-5+
InChIKeyLHQBMGZOQQATMY-AATRIKPKSA-N
XLogP4.05
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile (CID 101016111) is 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile is CCN(CC)c1cnc(/C=C/c2cnc(C=C(C#N)C#N)s2)s1.
What is the InChIKey of 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile?
The InChIKey is LHQBMGZOQQATMY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15N5S2/c1-3-21(4-2)16-11-20-14(23-16)6-5-13-10-19-15(22-13)7-12(8-17)9-18/h5-7,10-11H,3-4H2,1-2H3/b6-5+.
What are the key properties of 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile?
2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile has a molecular weight of 341.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 101016111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).