(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid

C13H20N2O2S — CID 82435587

IUPAC(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN(CC)c1nc(C(C)C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C13H20N2O2S/c1-5-15(6-2)13-14-12(9(3)4)10(18-13)7-8-11(16)17/h7-9H,5-6H2,1-4H3,(H,16,17)/b8-7+
InChIKeyASSRLSGRHGWIAU-BQYQJAHWSA-N
MW268.38 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82435587) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82435587
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN(CC)c1nc(C(C)C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C13H20N2O2S/c1-5-15(6-2)13-14-12(9(3)4)10(18-13)7-8-11(16)17/h7-9H,5-6H2,1-4H3,(H,16,17)/b8-7+
InChIKeyASSRLSGRHGWIAU-BQYQJAHWSA-N
XLogP3.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.21
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-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82434751
1-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
CID 82435586
(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433893
[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82435579
(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441781
2-(diethylamino)-4-methyl-1,3-thiazole-5-carbaldehyde
CID 62764542
2-(diethylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422730
2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360442
2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393479
(E)-3-[2-[2-(diethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430688
2-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392907
2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79392895

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82435587) is (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid is CCN(CC)c1nc(C(C)C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is ASSRLSGRHGWIAU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-15(6-2)13-14-12(9(3)4)10(18-13)7-8-11(16)17/h7-9H,5-6H2,1-4H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82435587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).