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

C14H12ClN3O5S — CID 172926726

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(O)cc(O)cc2CCl)NC1=O
InChIInChI=1S/C14H12ClN3O5S/c1-23-12(21)4-11-13(22)17-14(24-11)18-16-6-9-7(5-15)2-8(19)3-10(9)20/h2-4,6,19-20H,5H2,1H3,(H,17,18,22)/b11-4+,16-6?
InChIKeyMICROOQXDHTQBF-ANUAEKQLSA-N
MW369.79 g/mol
LogP1.45
Rot. Bonds4

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

methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926726) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926726
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(O)cc(O)cc2CCl)NC1=O
InChIInChI=1S/C14H12ClN3O5S/c1-23-12(21)4-11-13(22)17-14(24-11)18-16-6-9-7(5-15)2-8(19)3-10(9)20/h2-4,6,19-20H,5H2,1H3,(H,17,18,22)/b11-4+,16-6?
InChIKeyMICROOQXDHTQBF-ANUAEKQLSA-N
XLogP1.45
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927132
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925506
2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575175
methyl (2E)-2-[(2Z)-2-[(2-hydroxy-5-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927253
methyl (2E)-2-[(2Z)-2-[(6-ethoxy-2,3,4-trifluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927283
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925570
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927245
methyl (2E)-2-[(2Z)-2-[[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925626
methyl (2E)-2-[(2Z)-2-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925356

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926726) is methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2c(O)cc(O)cc2CCl)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is MICROOQXDHTQBF-ANUAEKQLSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c1-23-12(21)4-11-13(22)17-14(24-11)18-16-6-9-7(5-15)2-8(19)3-10(9)20/h2-4,6,19-20H,5H2,1H3,(H,17,18,22)/b11-4+,16-6?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 369.79 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-(chloromethyl)-4,6-dihydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).