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

C19H14FNO2S — CID 135812135

IUPAC(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H14FNO2S/c1-12-18(17(23)11-4-13-2-7-15(20)8-3-13)24-19(21-12)14-5-9-16(22)10-6-14/h2-11,22H,1H3/b11-4+
InChIKeyBIHVBBAFTDBWLV-NYYWCZLTSA-N
MW339.39 g/mol
LogP4.86
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 135812135) has the molecular formula C19H14FNO2S and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID135812135
Molecular FormulaC19H14FNO2S
Molecular Weight339.39 g/mol
Exact Mass339.07
IUPAC Name(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H14FNO2S/c1-12-18(17(23)11-4-13-2-7-15(20)8-3-13)24-19(21-12)14-5-9-16(22)10-6-14/h2-11,22H,1H3/b11-4+
InChIKeyBIHVBBAFTDBWLV-NYYWCZLTSA-N
XLogP4.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 135812128
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 75176342
(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
4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)benzaldehyde
CID 143281341
2-(4-fluorophenyl)-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]acetamide
CID 135846526
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886009
(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 154585267
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (CID 135812135) is (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is Cc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is BIHVBBAFTDBWLV-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H14FNO2S/c1-12-18(17(23)11-4-13-2-7-15(20)8-3-13)24-19(21-12)14-5-9-16(22)10-6-14/h2-11,22H,1H3/b11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 135812135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).