(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C26H30N4O2S — CID 10961571

IUPAC(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN(CCCC)c1nc(-c2ccccc2)c(/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C26H30N4O2S/c1-5-7-14-30(15-8-6-2)26-28-23(19-12-10-9-11-13-19)22(33-26)16-20-18(3)21(17-27)25(32)29(4)24(20)31/h9-13,16H,5-8,14-15H2,1-4H3/b20-16-
InChIKeyOCWFVPFHSBILBT-SILNSSARSA-N
MW462.62 g/mol
LogP5.44
Rot. Bonds9

About (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 10961571) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID10961571
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN(CCCC)c1nc(-c2ccccc2)c(/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C26H30N4O2S/c1-5-7-14-30(15-8-6-2)26-28-23(19-12-10-9-11-13-19)22(33-26)16-20-18(3)21(17-27)25(32)29(4)24(20)31/h9-13,16H,5-8,14-15H2,1-4H3/b20-16-
InChIKeyOCWFVPFHSBILBT-SILNSSARSA-N
XLogP5.44
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 10961571) is (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CCCCN(CCCC)c1nc(-c2ccccc2)c(/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)s1.
What is the InChIKey of (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is OCWFVPFHSBILBT-SILNSSARSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-5-7-14-30(15-8-6-2)26-28-23(19-12-10-9-11-13-19)22(33-26)16-20-18(3)21(17-27)25(32)29(4)24(20)31/h9-13,16H,5-8,14-15H2,1-4H3/b20-16-.
What are the key properties of (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 462.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 10961571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).