methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C16H16N4O5S — CID 172926623

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(C(=O)NCCO)cc2)NC1=O
InChIInChI=1S/C16H16N4O5S/c1-25-13(22)8-12-15(24)19-16(26-12)20-18-9-10-2-4-11(5-3-10)14(23)17-6-7-21/h2-5,8-9,21H,6-7H2,1H3,(H,17,23)(H,19,20,24)/b12-8+,18-9?
InChIKeyWSDPNJFEMJVLKM-PCDLVJHBSA-N
MW376.39 g/mol
LogP0.02
Rot. Bonds6

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

methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926623) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926623
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(C(=O)NCCO)cc2)NC1=O
InChIInChI=1S/C16H16N4O5S/c1-25-13(22)8-12-15(24)19-16(26-12)20-18-9-10-2-4-11(5-3-10)14(23)17-6-7-21/h2-5,8-9,21H,6-7H2,1H3,(H,17,23)(H,19,20,24)/b12-8+,18-9?
InChIKeyWSDPNJFEMJVLKM-PCDLVJHBSA-N
XLogP0.02
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.02
H-Bond Donors ≤ 53
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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[[4-(1,1-difluoroethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927289
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557
methyl (2E)-2-[(2Z)-2-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924779
methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
methyl (2E)-2-[(2Z)-2-[[4-(2,2-difluoroethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926542
methyl (2E)-2-[(2Z)-2-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926333
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-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925896
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926623) is methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(C(=O)NCCO)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WSDPNJFEMJVLKM-PCDLVJHBSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-25-13(22)8-12-15(24)19-16(26-12)20-18-9-10-2-4-11(5-3-10)14(23)17-6-7-21/h2-5,8-9,21H,6-7H2,1H3,(H,17,23)(H,19,20,24)/b12-8+,18-9?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 376.39 g/mol, XLogP of 0.02, 6 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-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).