(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H16BrN3OS2 — CID 87330915

IUPAC(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccc(Br)cc2/C=C2/SC(=S)NC2=O)CC1
InChIInChI=1S/C15H16BrN3OS2/c1-18-4-6-19(7-5-18)12-3-2-11(16)8-10(12)9-13-14(20)17-15(21)22-13/h2-3,8-9H,4-7H2,1H3,(H,17,20,21)/b13-9+
InChIKeyHCPIUVFRHLZLIL-UKTHLTGXSA-N
MW398.35 g/mol
LogP2.69
Rot. Bonds2

About (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87330915) has the molecular formula C15H16BrN3OS2 and a molecular weight of 398.35 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87330915
Molecular FormulaC15H16BrN3OS2
Molecular Weight398.35 g/mol
Exact Mass396.99
IUPAC Name(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccc(Br)cc2/C=C2/SC(=S)NC2=O)CC1
InChIInChI=1S/C15H16BrN3OS2/c1-18-4-6-19(7-5-18)12-3-2-11(16)8-10(12)9-13-14(20)17-15(21)22-13/h2-3,8-9H,4-7H2,1H3,(H,17,20,21)/b13-9+
InChIKeyHCPIUVFRHLZLIL-UKTHLTGXSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081340
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895791
(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2027839
(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71550646
(5Z)-5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]benzotriazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89493998
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
CID 89343374

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87330915) is (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(c2ccc(Br)cc2/C=C2/SC(=S)NC2=O)CC1.
What is the InChIKey of (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HCPIUVFRHLZLIL-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H16BrN3OS2/c1-18-4-6-19(7-5-18)12-3-2-11(16)8-10(12)9-13-14(20)17-15(21)22-13/h2-3,8-9H,4-7H2,1H3,(H,17,20,21)/b13-9+.
What are the key properties of (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 398.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87330915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).