3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C17H10N4O6S2 — CID 6201045

IUPAC3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O6S2/c22-15(11-2-1-3-13(9-11)21(26)27)18-19-16(28)14(29-17(19)23)8-10-4-6-12(7-5-10)20(24)25/h1-9H,(H,18,22)/b14-8+
InChIKeyAQSBKNPFHJKEME-RIYZIHGNSA-N
MW430.42 g/mol
LogP3.69
Rot. Bonds5

About 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6201045) has the molecular formula C17H10N4O6S2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID6201045
Molecular FormulaC17H10N4O6S2
Molecular Weight430.42 g/mol
Exact Mass430.00
IUPAC Name3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O6S2/c22-15(11-2-1-3-13(9-11)21(26)27)18-19-16(28)14(29-17(19)23)8-10-4-6-12(7-5-10)20(24)25/h1-9H,(H,18,22)/b14-8+
InChIKeyAQSBKNPFHJKEME-RIYZIHGNSA-N
XLogP3.69
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 3499224
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 122712915
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
CID 4067376
2-[4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862052
N-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185372
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
3-hydroxy-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432037
3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 46883774
[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 4107773
N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide
CID 6866031

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6201045) is 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is AQSBKNPFHJKEME-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10N4O6S2/c22-15(11-2-1-3-13(9-11)21(26)27)18-19-16(28)14(29-17(19)23)8-10-4-6-12(7-5-10)20(24)25/h1-9H,(H,18,22)/b14-8+.
What are the key properties of 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 430.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6201045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).