bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C19H23N5O8S — CID 163331096

IUPACbis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCN(C)C=O.CN(C)C=O.COC(=O)/C=C1/S/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C13H9N3O6S.2C3H7NO/c1-22-10(17)6-9-12(19)15-13(23-9)14-11(18)7-2-4-8(5-3-7)16(20)21;2*1-4(2)3-5/h2-6H,1H3,(H,14,15,18,19);2*3H,1-2H3/b9-6+;;
InChIKeyKUHSTSSMODWXJZ-SWSRPJROSA-N
MW481.49 g/mol
LogP0.42
Rot. Bonds5

About bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 163331096) has the molecular formula C19H23N5O8S and a molecular weight of 481.49 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID163331096
Molecular FormulaC19H23N5O8S
Molecular Weight481.49 g/mol
Exact Mass481.13
IUPAC Namebis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCN(C)C=O.CN(C)C=O.COC(=O)/C=C1/S/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C13H9N3O6S.2C3H7NO/c1-22-10(17)6-9-12(19)15-13(23-9)14-11(18)7-2-4-8(5-3-7)16(20)21;2*1-4(2)3-5/h2-6H,1H3,(H,14,15,18,19);2*3H,1-2H3/b9-6+;;
InChIKeyKUHSTSSMODWXJZ-SWSRPJROSA-N
XLogP0.42
TPSA168.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Related Compounds

methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135511500
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-[(3-cyano-4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926633
methyl (2E)-2-[(2Z)-2-[[5-(4-methylphenyl)-2-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926702
methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135484675
N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137130664
4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130823
methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
CID 172926727
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927178
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 163331096) is bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CN(C)C=O.CN(C)C=O.COC(=O)/C=C1/S/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)NC1=O.
What is the InChIKey of bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is KUHSTSSMODWXJZ-SWSRPJROSA-N. The full InChI is InChI=1S/C13H9N3O6S.2C3H7NO/c1-22-10(17)6-9-12(19)15-13(23-9)14-11(18)7-2-4-8(5-3-7)16(20)21;2*1-4(2)3-5/h2-6H,1H3,(H,14,15,18,19);2*3H,1-2H3/b9-6+;;.
What are the key properties of bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 481.49 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 163331096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).