methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C13H9Cl2N3O4S — CID 137214098

IUPACmethyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=NNC(=O)c2ccc(Cl)cc2Cl)NC1=O
InChIInChI=1S/C13H9Cl2N3O4S/c1-22-10(19)5-9-12(21)16-13(23-9)18-17-11(20)7-3-2-6(14)4-8(7)15/h2-5H,1H3,(H,17,20)(H,16,18,21)/b9-5+
InChIKeySIAVRLCOOYZBLX-WEVVVXLNSA-N
MW374.21 g/mol
LogP1.91
Rot. Bonds3

About methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 137214098) has the molecular formula C13H9Cl2N3O4S and a molecular weight of 374.21 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID137214098
Molecular FormulaC13H9Cl2N3O4S
Molecular Weight374.21 g/mol
Exact Mass372.97
IUPAC Namemethyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=NNC(=O)c2ccc(Cl)cc2Cl)NC1=O
InChIInChI=1S/C13H9Cl2N3O4S/c1-22-10(19)5-9-12(21)16-13(23-9)18-17-11(20)7-3-2-6(14)4-8(7)15/h2-5H,1H3,(H,17,20)(H,16,18,21)/b9-5+
InChIKeySIAVRLCOOYZBLX-WEVVVXLNSA-N
XLogP1.91
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2Z)-2-[(2Z)-2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135643200
[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-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135511500
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-[(3-chloro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927128
methyl (2E)-2-[(2Z)-2-[[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926076
methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925710
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-[[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925626
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927132
methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135484675

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 137214098) is methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/SC(=NNC(=O)c2ccc(Cl)cc2Cl)NC1=O.
What is the InChIKey of methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SIAVRLCOOYZBLX-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H9Cl2N3O4S/c1-22-10(19)5-9-12(21)16-13(23-9)18-17-11(20)7-3-2-6(14)4-8(7)15/h2-5H,1H3,(H,17,20)(H,16,18,21)/b9-5+.
What are the key properties of methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 374.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 137214098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).