(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one

C16H16N2OS — CID 102312609

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2nccs2)cc1
InChIInChI=1S/C16H16N2OS/c1-18(2)14-6-3-13(4-7-14)5-8-15(19)9-10-16-17-11-12-20-16/h3-12H,1-2H3/b8-5+,10-9+
InChIKeyGQSRWHYYUWBJAY-CPSCNVPRSA-N
MW284.38 g/mol
LogP3.50
Rot. Bonds5

About (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one (PubChem CID 102312609) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
PubChem CID102312609
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2nccs2)cc1
InChIInChI=1S/C16H16N2OS/c1-18(2)14-6-3-13(4-7-14)5-8-15(19)9-10-16-17-11-12-20-16/h3-12H,1-2H3/b8-5+,10-9+
InChIKeyGQSRWHYYUWBJAY-CPSCNVPRSA-N
XLogP3.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
CID 165078297
3-[4-(dimethylamino)phenyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]prop-2-enamide
CID 71882865
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 20513546
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936922
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936918
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
(E)-N,N-dimethyl-2-(1,3-thiazol-2-yl)ethenamine
CID 90120326
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
CID 58833440

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one (CID 102312609) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2nccs2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is GQSRWHYYUWBJAY-CPSCNVPRSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-18(2)14-6-3-13(4-7-14)5-8-15(19)9-10-16-17-11-12-20-16/h3-12H,1-2H3/b8-5+,10-9+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 284.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 102312609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).