(E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid

C14H22N2O2S — CID 82439507

IUPAC(E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCN(C)CCc1nc(C(C)(C)C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)13-10(6-7-12(17)18)19-11(15-13)8-9-16(4)5/h6-7H,8-9H2,1-5H3,(H,17,18)/b7-6+
InChIKeyUKJSVSFAQBDXDF-VOTSOKGWSA-N
MW282.41 g/mol
LogP2.64
Rot. Bonds5

About (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82439507) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82439507
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCN(C)CCc1nc(C(C)(C)C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)13-10(6-7-12(17)18)19-11(15-13)8-9-16(4)5/h6-7H,8-9H2,1-5H3,(H,17,18)/b7-6+
InChIKeyUKJSVSFAQBDXDF-VOTSOKGWSA-N
XLogP2.64
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433094
(E)-3-[2-[2-(diethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430688
(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82439737
(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82432358
N-[[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82439489
(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441781
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 82227575
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437516

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82439507) is (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CN(C)CCc1nc(C(C)(C)C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UKJSVSFAQBDXDF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)13-10(6-7-12(17)18)19-11(15-13)8-9-16(4)5/h6-7H,8-9H2,1-5H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 282.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82439507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).