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

C11H16N2O2S — CID 82427611

IUPAC(E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-8-9(4-5-11(14)15)16-10(12-8)6-7-13(2)3/h4-5H,6-7H2,1-3H3,(H,14,15)/b5-4+
InChIKeyPYEYAMAAQAOHSU-SNAWJCMRSA-N
MW240.33 g/mol
LogP1.65
Rot. Bonds5

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

(E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427611) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427611
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name(E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-8-9(4-5-11(14)15)16-10(12-8)6-7-13(2)3/h4-5H,6-7H2,1-3H3,(H,14,15)/b5-4+
InChIKeyPYEYAMAAQAOHSU-SNAWJCMRSA-N
XLogP1.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427611) is (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CCN(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PYEYAMAAQAOHSU-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8-9(4-5-11(14)15)16-10(12-8)6-7-13(2)3/h4-5H,6-7H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 240.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).