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

C13H19N3O2S — CID 82427571

IUPAC(E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN2CCN(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-10-11(3-4-13(17)18)19-12(14-10)9-16-7-5-15(2)6-8-16/h3-4H,5-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyIWCBCZCGPMMWRC-ONEGZZNKSA-N
MW281.38 g/mol
LogP1.30
Rot. Bonds4

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

(E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427571) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427571
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN2CCN(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-10-11(3-4-13(17)18)19-12(14-10)9-16-7-5-15(2)6-8-16/h3-4H,5-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyIWCBCZCGPMMWRC-ONEGZZNKSA-N
XLogP1.30
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.30
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-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427571) is (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CN2CCN(C)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is IWCBCZCGPMMWRC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10-11(3-4-13(17)18)19-12(14-10)9-16-7-5-15(2)6-8-16/h3-4H,5-9H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).