(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one

C18H14N2O2S — CID 135812128

IUPAC(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C18H14N2O2S/c1-12-17(16(22)9-4-13-3-2-10-19-11-13)23-18(20-12)14-5-7-15(21)8-6-14/h2-11,21H,1H3/b9-4+
InChIKeyLUYDPWPZIINEHX-RUDMXATFSA-N
MW322.39 g/mol
LogP4.12
Rot. Bonds4

About (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 135812128) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID135812128
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C18H14N2O2S/c1-12-17(16(22)9-4-13-3-2-10-19-11-13)23-18(20-12)14-5-7-15(21)8-6-14/h2-11,21H,1H3/b9-4+
InChIKeyLUYDPWPZIINEHX-RUDMXATFSA-N
XLogP4.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135
1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(pyridin-3-ylamino)prop-2-en-1-one
CID 1477662
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
1-(2-hydroxy-4-methylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5116680
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
3-(dimethylamino)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 68934292
4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)benzaldehyde
CID 143281341
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 135812128) is (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one is Cc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LUYDPWPZIINEHX-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-12-17(16(22)9-4-13-3-2-10-19-11-13)23-18(20-12)14-5-7-15(21)8-6-14/h2-11,21H,1H3/b9-4+.
What are the key properties of (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 322.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 135812128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).