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

C14H21N3O2S — CID 82425070

IUPAC(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN1CCN(CCc2ncc(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C14H21N3O2S/c1-2-16-7-9-17(10-8-16)6-5-13-15-11-12(20-13)3-4-14(18)19/h3-4,11H,2,5-10H2,1H3,(H,18,19)/b4-3+
InChIKeyCODPLXNHVSRKCM-ONEGZZNKSA-N
MW295.41 g/mol
LogP1.42
Rot. Bonds6

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

(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82425070) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82425070
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN1CCN(CCc2ncc(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C14H21N3O2S/c1-2-16-7-9-17(10-8-16)6-5-13-15-11-12(20-13)3-4-14(18)19/h3-4,11H,2,5-10H2,1H3,(H,18,19)/b4-3+
InChIKeyCODPLXNHVSRKCM-ONEGZZNKSA-N
XLogP1.42
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82425070) is (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CCN1CCN(CCc2ncc(/C=C/C(=O)O)s2)CC1.
What is the InChIKey of (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is CODPLXNHVSRKCM-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-16-7-9-17(10-8-16)6-5-13-15-11-12(20-13)3-4-14(18)19/h3-4,11H,2,5-10H2,1H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 295.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82425070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).