2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one

C21H19NO2S — CID 57396546

IUPAC2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C21H19NO2S/c1-14(2)21(23)18-10-9-17(11-15(18)3)24-12-20-22-19(13-25-20)16-7-5-4-6-8-16/h4-11,13H,1,12H2,2-3H3
InChIKeyJFBNRSUNILHFQU-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.46
Rot. Bonds6

About 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one

2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 57396546) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID57396546
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C21H19NO2S/c1-14(2)21(23)18-10-9-17(11-15(18)3)24-12-20-22-19(13-25-20)16-7-5-4-6-8-16/h4-11,13H,1,12H2,2-3H3
InChIKeyJFBNRSUNILHFQU-UHFFFAOYSA-N
XLogP5.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]benzenecarboxylic acid
CID 1483723
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2339979
4-[2-(3,4-Diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid
CID 10429181
3-Methoxy-N-({2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-(2-methylpropyl)benzamide
CID 46009273
1-[2-Chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
CID 57401789
4-Hydroxybenzoic acid (2-phenyl-4-thiazolyl)methyl ester
CID 2399726
1-[4-[1-(1,3-Benzothiazol-2-yl)ethoxy]phenyl]ethanone
CID 16329225
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2365365
4-butoxy-N-{2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7119210
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 16323475
4-methyl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42682540
N-({2-[(4-Methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-(2-methylpropyl)benzamide
CID 46009265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one (CID 57396546) is 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)cc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is JFBNRSUNILHFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-14(2)21(23)18-10-9-17(11-15(18)3)24-12-20-22-19(13-25-20)16-7-5-4-6-8-16/h4-11,13H,1,12H2,2-3H3.
What are the key properties of 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 349.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 57396546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).