(5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one

C14H17N3OS2 — CID 879075

IUPAC(5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1\SC(N2CCN(C)CC2)=NC1=O
InChIInChI=1S/C14H17N3OS2/c1-10-3-8-19-11(10)9-12-13(18)15-14(20-12)17-6-4-16(2)5-7-17/h3,8-9H,4-7H2,1-2H3/b12-9-
InChIKeyQZEIBGDHMFZWKC-XFXZXTDPSA-N
MW307.44 g/mol
LogP2.27
Rot. Bonds1

About (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one

(5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 879075) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
PubChem CID879075
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name(5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1\SC(N2CCN(C)CC2)=NC1=O
InChIInChI=1S/C14H17N3OS2/c1-10-3-8-19-11(10)9-12-13(18)15-14(20-12)17-6-4-16(2)5-7-17/h3,8-9H,4-7H2,1-2H3/b12-9-
InChIKeyQZEIBGDHMFZWKC-XFXZXTDPSA-N
XLogP2.27
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.27
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-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one (CID 879075) is (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one is Cc1ccsc1/C=C1\SC(N2CCN(C)CC2)=NC1=O.
What is the InChIKey of (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is QZEIBGDHMFZWKC-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-10-3-8-19-11(10)9-12-13(18)15-14(20-12)17-6-4-16(2)5-7-17/h3,8-9H,4-7H2,1-2H3/b12-9-.
What are the key properties of (5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 307.44 g/mol, XLogP of 2.27, 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-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 879075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).