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

C15H16IN3OS — CID 72836853

IUPAC(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(I)cc3)S2)CC1
InChIInChI=1S/C15H16IN3OS/c1-18-6-8-19(9-7-18)15-17-14(20)13(21-15)10-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3/b13-10-
InChIKeyXIEDMKGLEITHRK-RAXLEYEMSA-N
MW413.28 g/mol
LogP2.51
Rot. Bonds1

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

(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 72836853) has the molecular formula C15H16IN3OS and a molecular weight of 413.28 g/mol. Its IUPAC name is (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID72836853
Molecular FormulaC15H16IN3OS
Molecular Weight413.28 g/mol
Exact Mass413.01
IUPAC Name(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(I)cc3)S2)CC1
InChIInChI=1S/C15H16IN3OS/c1-18-6-8-19(9-7-18)15-17-14(20)13(21-15)10-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3/b13-10-
InChIKeyXIEDMKGLEITHRK-RAXLEYEMSA-N
XLogP2.51
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 72836853) is (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3ccc(I)cc3)S2)CC1.
What is the InChIKey of (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is XIEDMKGLEITHRK-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H16IN3OS/c1-18-6-8-19(9-7-18)15-17-14(20)13(21-15)10-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3/b13-10-.
What are the key properties of (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 413.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-iodophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 72836853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).