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

C13H18N2O2S — CID 82427654

IUPAC(E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-10-11(4-5-13(16)17)18-12(14-10)6-9-15-7-2-3-8-15/h4-5H,2-3,6-9H2,1H3,(H,16,17)/b5-4+
InChIKeyGJLDNGAUYKQRRO-SNAWJCMRSA-N
MW266.37 g/mol
LogP2.19
Rot. Bonds5

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

(E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427654) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427654
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-10-11(4-5-13(16)17)18-12(14-10)6-9-15-7-2-3-8-15/h4-5H,2-3,6-9H2,1H3,(H,16,17)/b5-4+
InChIKeyGJLDNGAUYKQRRO-SNAWJCMRSA-N
XLogP2.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.19
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-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427654) is (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CCN2CCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is GJLDNGAUYKQRRO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-11(4-5-13(16)17)18-12(14-10)6-9-15-7-2-3-8-15/h4-5H,2-3,6-9H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).