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

C13H19N3O2S — CID 82425056

IUPAC(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCN1CCN(CCc2ncc(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C13H19N3O2S/c1-15-6-8-16(9-7-15)5-4-12-14-10-11(19-12)2-3-13(17)18/h2-3,10H,4-9H2,1H3,(H,17,18)/b3-2+
InChIKeyCXGCMRWJPKVXNR-NSCUHMNNSA-N
MW281.38 g/mol
LogP1.03
Rot. Bonds5

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

(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82425056) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82425056
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCN1CCN(CCc2ncc(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C13H19N3O2S/c1-15-6-8-16(9-7-15)5-4-12-14-10-11(19-12)2-3-13(17)18/h2-3,10H,4-9H2,1H3,(H,17,18)/b3-2+
InChIKeyCXGCMRWJPKVXNR-NSCUHMNNSA-N
XLogP1.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.03
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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Related Compounds

(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425070
(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425008
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82514719
(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82424816
2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]propan-2-ol
CID 82425052
2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82425036
[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanethiol
CID 82425050
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82227605
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
1-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115092014
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430778

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82425056) is (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CN1CCN(CCc2ncc(/C=C/C(=O)O)s2)CC1.
What is the InChIKey of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is CXGCMRWJPKVXNR-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15-6-8-16(9-7-15)5-4-12-14-10-11(19-12)2-3-13(17)18/h2-3,10H,4-9H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.03, 5 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-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82425056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).