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

C11H14N2O2S — CID 116868063

IUPAC(E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCN1CCC(c2csc(/C=C/C(=O)O)n2)C1
InChIInChI=1S/C11H14N2O2S/c1-13-5-4-8(6-13)9-7-16-10(12-9)2-3-11(14)15/h2-3,7-8H,4-6H2,1H3,(H,14,15)/b3-2+
InChIKeyFGXRYLRZUARZKU-NSCUHMNNSA-N
MW238.31 g/mol
LogP1.66
Rot. Bonds3

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

(E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 116868063) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID116868063
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name(E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCN1CCC(c2csc(/C=C/C(=O)O)n2)C1
InChIInChI=1S/C11H14N2O2S/c1-13-5-4-8(6-13)9-7-16-10(12-9)2-3-11(14)15/h2-3,7-8H,4-6H2,1H3,(H,14,15)/b3-2+
InChIKeyFGXRYLRZUARZKU-NSCUHMNNSA-N
XLogP1.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.66
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-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid (CID 116868063) is (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid is CN1CCC(c2csc(/C=C/C(=O)O)n2)C1.
What is the InChIKey of (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is FGXRYLRZUARZKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13-5-4-8(6-13)9-7-16-10(12-9)2-3-11(14)15/h2-3,7-8H,4-6H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
(E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116868063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).