[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C20H13Cl2N3O5S — CID 172926146

IUPAC[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)NC1=O
InChIInChI=1S/C20H13Cl2N3O5S/c1-29-17(26)9-16-18(27)24-20(31-16)25-23-10-11-2-5-13(6-3-11)30-19(28)14-7-4-12(21)8-15(14)22/h2-10H,1H3,(H,24,25,27)/b16-9+,23-10?
InChIKeyGZUCSFNBUFHWNA-JRYOGKSWSA-N
MW478.31 g/mol
LogP3.82
Rot. Bonds5

About [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 172926146) has the molecular formula C20H13Cl2N3O5S and a molecular weight of 478.31 g/mol. Its IUPAC name is [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID172926146
Molecular FormulaC20H13Cl2N3O5S
Molecular Weight478.31 g/mol
Exact Mass477.00
IUPAC Name[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)NC1=O
InChIInChI=1S/C20H13Cl2N3O5S/c1-29-17(26)9-16-18(27)24-20(31-16)25-23-10-11-2-5-13(6-3-11)30-19(28)14-7-4-12(21)8-15(14)22/h2-10H,1H3,(H,24,25,27)/b16-9+,23-10?
InChIKeyGZUCSFNBUFHWNA-JRYOGKSWSA-N
XLogP3.82
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 53.82
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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2Z)-2-[(2Z)-2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135643200
methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 137214098
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
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-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl (2E)-2-[(2Z)-2-[(3-chloro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927128
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-(2,2-difluoroethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926542
methyl (2E)-2-[(2Z)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
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-[[4-(1,1-difluoroethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927289

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 172926146) is [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)NC1=O.
What is the InChIKey of [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is GZUCSFNBUFHWNA-JRYOGKSWSA-N. The full InChI is InChI=1S/C20H13Cl2N3O5S/c1-29-17(26)9-16-18(27)24-20(31-16)25-23-10-11-2-5-13(6-3-11)30-19(28)14-7-4-12(21)8-15(14)22/h2-10H,1H3,(H,24,25,27)/b16-9+,23-10?.
What are the key properties of [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 478.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 172926146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).