methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H13N3O7S — CID 2884630

IUPACmethyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H13N3O7S/c1-29-18(25)13-4-2-11(3-5-13)10-15-17(24)21(19(26)30-15)20-16(23)12-6-8-14(9-7-12)22(27)28/h2-10H,1H3,(H,20,23)
InChIKeyKOJLOKDFMAAIFX-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.76
Rot. Bonds5

About methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2884630) has the molecular formula C19H13N3O7S and a molecular weight of 427.39 g/mol. Its IUPAC name is methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2884630
Molecular FormulaC19H13N3O7S
Molecular Weight427.39 g/mol
Exact Mass427.05
IUPAC Namemethyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H13N3O7S/c1-29-18(25)13-4-2-11(3-5-13)10-15-17(24)21(19(26)30-15)20-16(23)12-6-8-14(9-7-12)22(27)28/h2-10H,1H3,(H,20,23)
InChIKeyKOJLOKDFMAAIFX-UHFFFAOYSA-N
XLogP2.76
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
CID 4067376
N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide
CID 4096250
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6201045
N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 7728281
methyl 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6377209
methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 177403503
methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2770124
methyl 4-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126344462
methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203885

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2884630) is methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is KOJLOKDFMAAIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O7S/c1-29-18(25)13-4-2-11(3-5-13)10-15-17(24)21(19(26)30-15)20-16(23)12-6-8-14(9-7-12)22(27)28/h2-10H,1H3,(H,20,23).
What are the key properties of methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 427.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2884630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).