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

C12H18N2O2S — CID 82427425

IUPAC(E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN(CC)Cc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C12H18N2O2S/c1-4-14(5-2)8-11-13-9(3)10(17-11)6-7-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)/b7-6+
InChIKeyPZFTWELCJCUNRL-VOTSOKGWSA-N
MW254.35 g/mol
LogP2.39
Rot. Bonds6

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

(E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427425) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427425
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN(CC)Cc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C12H18N2O2S/c1-4-14(5-2)8-11-13-9(3)10(17-11)6-7-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)/b7-6+
InChIKeyPZFTWELCJCUNRL-VOTSOKGWSA-N
XLogP2.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.39
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-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427425) is (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCN(CC)Cc1nc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PZFTWELCJCUNRL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-14(5-2)8-11-13-9(3)10(17-11)6-7-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(diethylaminomethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).