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

C15H15FN2OS — CID 75176342

IUPAC(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)/C=C/N(C)C
InChIInChI=1S/C15H15FN2OS/c1-10-14(13(19)8-9-18(2)3)20-15(17-10)11-4-6-12(16)7-5-11/h4-9H,1-3H3/b9-8+
InChIKeyREJOEJVYOJDSDD-CMDGGOBGSA-N
MW290.36 g/mol
LogP3.52
Rot. Bonds4

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

(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 75176342) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID75176342
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)/C=C/N(C)C
InChIInChI=1S/C15H15FN2OS/c1-10-14(13(19)8-9-18(2)3)20-15(17-10)11-4-6-12(16)7-5-11/h4-9H,1-3H3/b9-8+
InChIKeyREJOEJVYOJDSDD-CMDGGOBGSA-N
XLogP3.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-(dimethylamino)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 68934292
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30550510
2-(4-fluorophenyl)-4-methyl-N-(2-methylpropyl)-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 47029764
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 69196415
2-(4-fluorophenyl)-4-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24552841
N-cyclododecyl-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788187
2-(4-fluorophenyl)-N-(5-hydroxypentyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788207
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 51663849
2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886009
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (CID 75176342) is (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is Cc1nc(-c2ccc(F)cc2)sc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is REJOEJVYOJDSDD-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-10-14(13(19)8-9-18(2)3)20-15(17-10)11-4-6-12(16)7-5-11/h4-9H,1-3H3/b9-8+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 290.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 75176342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).