(5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one

C13H15N3OS2 — CID 2716862

IUPAC(5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1
InChIInChI=1S/C13H15N3OS2/c1-15-4-6-16(7-5-15)13-14-12(17)11(19-13)9-10-3-2-8-18-10/h2-3,8-9H,4-7H2,1H3/b11-9-
InChIKeyYJXUTVPFCCSXJK-LUAWRHEFSA-N
MW293.42 g/mol
LogP1.97
Rot. Bonds1

About (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one

(5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 2716862) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one
PubChem CID2716862
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name(5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1
InChIInChI=1S/C13H15N3OS2/c1-15-4-6-16(7-5-15)13-14-12(17)11(19-13)9-10-3-2-8-18-10/h2-3,8-9H,4-7H2,1H3/b11-9-
InChIKeyYJXUTVPFCCSXJK-LUAWRHEFSA-N
XLogP1.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one (CID 2716862) is (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1.
What is the InChIKey of (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is YJXUTVPFCCSXJK-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-15-4-6-16(7-5-15)13-14-12(17)11(19-13)9-10-3-2-8-18-10/h2-3,8-9H,4-7H2,1H3/b11-9-.
What are the key properties of (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one?
(5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 293.42 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 2716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).