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

C15H16BrN3O2S — CID 71961761

IUPAC5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)C(=Cc3cc(Br)ccc3O)S2)CC1
InChIInChI=1S/C15H16BrN3O2S/c1-18-4-6-19(7-5-18)15-17-14(21)13(22-15)9-10-8-11(16)2-3-12(10)20/h2-3,8-9,20H,4-7H2,1H3
InChIKeyMRVHXAKCDVGREZ-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.37
Rot. Bonds1

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

5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 71961761) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID71961761
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)C(=Cc3cc(Br)ccc3O)S2)CC1
InChIInChI=1S/C15H16BrN3O2S/c1-18-4-6-19(7-5-18)15-17-14(21)13(22-15)9-10-8-11(16)2-3-12(10)20/h2-3,8-9,20H,4-7H2,1H3
InChIKeyMRVHXAKCDVGREZ-UHFFFAOYSA-N
XLogP2.37
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 985001
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 5214441
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1346914
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 70951020
5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 68637488
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 5405944
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 936974
2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one
CID 1498183
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 3509279
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1401714
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87522323

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 71961761) is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)C(=Cc3cc(Br)ccc3O)S2)CC1.
What is the InChIKey of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is MRVHXAKCDVGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-18-4-6-19(7-5-18)15-17-14(21)13(22-15)9-10-8-11(16)2-3-12(10)20/h2-3,8-9,20H,4-7H2,1H3.
What are the key properties of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 382.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 71961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).