2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile

C19H18N4S — CID 101016093

IUPAC2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1cnc(/C=C/c2ccc(C=C(C#N)C#N)cc2)s1
InChIInChI=1S/C19H18N4S/c1-3-23(4-2)19-14-22-18(24-19)10-9-15-5-7-16(8-6-15)11-17(12-20)13-21/h5-11,14H,3-4H2,1-2H3/b10-9+
InChIKeyXCTNSXYDJBUYSU-MDZDMXLPSA-N
MW334.45 g/mol
LogP4.59
Rot. Bonds6

About 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile

2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile (PubChem CID 101016093) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
PubChem CID101016093
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1cnc(/C=C/c2ccc(C=C(C#N)C#N)cc2)s1
InChIInChI=1S/C19H18N4S/c1-3-23(4-2)19-14-22-18(24-19)10-9-15-5-7-16(8-6-15)11-17(12-20)13-21/h5-11,14H,3-4H2,1-2H3/b10-9+
InChIKeyXCTNSXYDJBUYSU-MDZDMXLPSA-N
XLogP4.59
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile (CID 101016093) is 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile is CCN(CC)c1cnc(/C=C/c2ccc(C=C(C#N)C#N)cc2)s1.
What is the InChIKey of 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is XCTNSXYDJBUYSU-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4S/c1-3-23(4-2)19-14-22-18(24-19)10-9-15-5-7-16(8-6-15)11-17(12-20)13-21/h5-11,14H,3-4H2,1-2H3/b10-9+.
What are the key properties of 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 334.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 101016093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).