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

C13H19N3O3S — CID 82441920

IUPAC(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(N2CCN(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-15-5-7-16(8-6-15)13-14-10(9-19-2)11(20-13)3-4-12(17)18/h3-4H,5-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyPNMAZWKRQJVHMJ-ONEGZZNKSA-N
MW297.38 g/mol
LogP1.14
Rot. Bonds5

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

(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82441920) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82441920
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(N2CCN(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-15-5-7-16(8-6-15)13-14-10(9-19-2)11(20-13)3-4-12(17)18/h3-4H,5-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyPNMAZWKRQJVHMJ-ONEGZZNKSA-N
XLogP1.14
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82441920) is (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is COCc1nc(N2CCN(C)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PNMAZWKRQJVHMJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-15-5-7-16(8-6-15)13-14-10(9-19-2)11(20-13)3-4-12(17)18/h3-4H,5-9H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82441920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).