methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate

C15H12N4O7S — CID 172926727

IUPACmethyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc([N+](=O)[O-])c2C(=O)OC)NC1=O
InChIInChI=1S/C15H12N4O7S/c1-25-11(20)6-10-13(21)17-15(27-10)18-16-7-8-4-3-5-9(19(23)24)12(8)14(22)26-2/h3-7H,1-2H3,(H,17,18,21)/b10-6+,16-7?
InChIKeyZPBBIPDEGUBCFF-ROXUELRJSA-N
MW392.35 g/mol
LogP0.99
Rot. Bonds5

About methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate

methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate (PubChem CID 172926727) has the molecular formula C15H12N4O7S and a molecular weight of 392.35 g/mol. Its IUPAC name is methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
PubChem CID172926727
Molecular FormulaC15H12N4O7S
Molecular Weight392.35 g/mol
Exact Mass392.04
IUPAC Namemethyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc([N+](=O)[O-])c2C(=O)OC)NC1=O
InChIInChI=1S/C15H12N4O7S/c1-25-11(20)6-10-13(21)17-15(27-10)18-16-7-8-4-3-5-9(19(23)24)12(8)14(22)26-2/h3-7H,1-2H3,(H,17,18,21)/b10-6+,16-7?
InChIKeyZPBBIPDEGUBCFF-ROXUELRJSA-N
XLogP0.99
TPSA149.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate with MolForge

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Related Compounds

2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 172927218
methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926702
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[(2-fluoro-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924467
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(3-cyano-4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926633
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,4-disulfonic acid
CID 172927007
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266
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-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate?
The IUPAC name of methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate (CID 172926727) is methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate.
What is the SMILES notation for methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate?
The canonical SMILES for methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc([N+](=O)[O-])c2C(=O)OC)NC1=O.
What is the InChIKey of methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate?
The InChIKey is ZPBBIPDEGUBCFF-ROXUELRJSA-N. The full InChI is InChI=1S/C15H12N4O7S/c1-25-11(20)6-10-13(21)17-15(27-10)18-16-7-8-4-3-5-9(19(23)24)12(8)14(22)26-2/h3-7H,1-2H3,(H,17,18,21)/b10-6+,16-7?.
What are the key properties of methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate?
methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate has a molecular weight of 392.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate is sourced from PubChem (CID 172926727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).