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

C11H14N2O2S — CID 82515588

IUPAC(E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CN2CCCC2)n1
InChIInChI=1S/C11H14N2O2S/c14-11(15)4-3-9-8-16-10(12-9)7-13-5-1-2-6-13/h3-4,8H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeySANFFLGHJLNYCF-ONEGZZNKSA-N
MW238.31 g/mol
LogP1.84
Rot. Bonds4

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

(E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 82515588) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID82515588
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name(E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CN2CCCC2)n1
InChIInChI=1S/C11H14N2O2S/c14-11(15)4-3-9-8-16-10(12-9)7-13-5-1-2-6-13/h3-4,8H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeySANFFLGHJLNYCF-ONEGZZNKSA-N
XLogP1.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.84
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-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 82515588) is (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(CN2CCCC2)n1.
What is the InChIKey of (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is SANFFLGHJLNYCF-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-11(15)4-3-9-8-16-10(12-9)7-13-5-1-2-6-13/h3-4,8H,1-2,5-7H2,(H,14,15)/b4-3+.
What are the key properties of (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82515588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).