(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione

C22H17NO3S — CID 68550459

IUPAC(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1csc(-c2ccccc2)n1
InChIInChI=1S/C22H17NO3S/c24-19-10-6-16(7-11-19)8-12-20(25)14-21(26)13-9-18-15-27-22(23-18)17-4-2-1-3-5-17/h1-13,15,24H,14H2/b12-8+,13-9+
InChIKeyWPRGUMMKXOLYPP-QHKWOANTSA-N
MW375.45 g/mol
LogP4.77
Rot. Bonds7

About (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione (PubChem CID 68550459) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione
PubChem CID68550459
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1csc(-c2ccccc2)n1
InChIInChI=1S/C22H17NO3S/c24-19-10-6-16(7-11-19)8-12-20(25)14-21(26)13-9-18-15-27-22(23-18)17-4-2-1-3-5-17/h1-13,15,24H,14H2/b12-8+,13-9+
InChIKeyWPRGUMMKXOLYPP-QHKWOANTSA-N
XLogP4.77
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 163050348
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(E)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enal
CID 101014013
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106716
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
(E)-N-ethyl-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27007322
2-chloro-N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzohydrazide
CID 24531755

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione (CID 68550459) is (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1csc(-c2ccccc2)n1.
What is the InChIKey of (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is WPRGUMMKXOLYPP-QHKWOANTSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-19-10-6-16(7-11-19)8-12-20(25)14-21(26)13-9-18-15-27-22(23-18)17-4-2-1-3-5-17/h1-13,15,24H,14H2/b12-8+,13-9+.
What are the key properties of (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 375.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68550459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).