methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C15H11Cl2N3O5S — CID 172927132

IUPACmethyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(Cl)cc(OC(C)=O)cc2Cl)NC1=O
InChIInChI=1S/C15H11Cl2N3O5S/c1-7(21)25-8-3-10(16)9(11(17)4-8)6-18-20-15-19-14(23)12(26-15)5-13(22)24-2/h3-6H,1-2H3,(H,19,20,23)/b12-5+,18-6?
InChIKeyBBPQUKDJGDQDOD-DURIUADWSA-N
MW416.24 g/mol
LogP2.53
Rot. Bonds4

About methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927132) has the molecular formula C15H11Cl2N3O5S and a molecular weight of 416.24 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927132
Molecular FormulaC15H11Cl2N3O5S
Molecular Weight416.24 g/mol
Exact Mass414.98
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(Cl)cc(OC(C)=O)cc2Cl)NC1=O
InChIInChI=1S/C15H11Cl2N3O5S/c1-7(21)25-8-3-10(16)9(11(17)4-8)6-18-20-15-19-14(23)12(26-15)5-13(22)24-2/h3-6H,1-2H3,(H,19,20,23)/b12-5+,18-6?
InChIKeyBBPQUKDJGDQDOD-DURIUADWSA-N
XLogP2.53
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate 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

methyl (2E)-2-[(2Z)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926248
methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926726
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl (2E)-2-[(2Z)-2-[(3-chloro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927128
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925506
methyl (2E)-2-[(2Z)-2-[(2,5-dichloro-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925423
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 172926146
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924637
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925822

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172927132) is methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2c(Cl)cc(OC(C)=O)cc2Cl)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BBPQUKDJGDQDOD-DURIUADWSA-N. The full InChI is InChI=1S/C15H11Cl2N3O5S/c1-7(21)25-8-3-10(16)9(11(17)4-8)6-18-20-15-19-14(23)12(26-15)5-13(22)24-2/h3-6H,1-2H3,(H,19,20,23)/b12-5+,18-6?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 416.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).