(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid

C16H18N2O2S — CID 110447045

IUPAC(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N2O2S/c1-10(9-14(19)20)16-15(17-11(2)21-16)12-5-7-13(8-6-12)18(3)4/h5-9H,1-4H3,(H,19,20)/b10-9+
InChIKeyIQWSVNCQTPPEFB-MDZDMXLPSA-N
MW302.40 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid

(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid (PubChem CID 110447045) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
PubChem CID110447045
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N2O2S/c1-10(9-14(19)20)16-15(17-11(2)21-16)12-5-7-13(8-6-12)18(3)4/h5-9H,1-4H3,(H,19,20)/b10-9+
InChIKeyIQWSVNCQTPPEFB-MDZDMXLPSA-N
XLogP3.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.67
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

4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 110447066
(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 82544118
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447102
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
1-[2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 9173873
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate
CID 82543741
2-[methyl-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119358383
(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid
CID 110447047
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid (CID 110447045) is (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
The InChIKey is IQWSVNCQTPPEFB-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10(9-14(19)20)16-15(17-11(2)21-16)12-5-7-13(8-6-12)18(3)4/h5-9H,1-4H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 110447045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).