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

C10H14N2O2S — CID 82427400

IUPAC(E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-7-8(4-5-10(13)14)15-9(11-7)6-12(2)3/h4-5H,6H2,1-3H3,(H,13,14)/b5-4+
InChIKeyDRULEBJTOSINLI-SNAWJCMRSA-N
MW226.30 g/mol
LogP1.61
Rot. Bonds4

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

(E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427400) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427400
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-7-8(4-5-10(13)14)15-9(11-7)6-12(2)3/h4-5H,6H2,1-3H3,(H,13,14)/b5-4+
InChIKeyDRULEBJTOSINLI-SNAWJCMRSA-N
XLogP1.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.61
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-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427400) is (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CN(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DRULEBJTOSINLI-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7-8(4-5-10(13)14)15-9(11-7)6-12(2)3/h4-5H,6H2,1-3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).