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

C14H19N3O2S — CID 82438079

IUPAC(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCN1CCN(c2nc(C3CC3)c(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14-15-13(10-2-3-10)11(20-14)4-5-12(18)19/h4-5,10H,2-3,6-9H2,1H3,(H,18,19)/b5-4+
InChIKeyIEBYGZGOOJXEFG-SNAWJCMRSA-N
MW293.39 g/mol
LogP1.87
Rot. Bonds4

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

(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82438079) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82438079
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCN1CCN(c2nc(C3CC3)c(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14-15-13(10-2-3-10)11(20-14)4-5-12(18)19/h4-5,10H,2-3,6-9H2,1H3,(H,18,19)/b5-4+
InChIKeyIEBYGZGOOJXEFG-SNAWJCMRSA-N
XLogP1.87
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.87
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-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82438079) is (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is CN1CCN(c2nc(C3CC3)c(/C=C/C(=O)O)s2)CC1.
What is the InChIKey of (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is IEBYGZGOOJXEFG-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14-15-13(10-2-3-10)11(20-14)4-5-12(18)19/h4-5,10H,2-3,6-9H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82438079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).