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

C19H12N4O5S2 — CID 46883774

IUPAC3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\C2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5S2/c24-16(10-4-3-5-11(8-10)23(27)28)21-22-18(26)15(30-19(22)29)9-13-12-6-1-2-7-14(12)20-17(13)25/h1-9,13H,(H,20,25)(H,21,24)/b15-9+
InChIKeyLUVLOPAQSZGUFA-OQLLNIDSSA-N
MW440.46 g/mol
LogP2.72
Rot. Bonds4

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

3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46883774) has the molecular formula C19H12N4O5S2 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID46883774
Molecular FormulaC19H12N4O5S2
Molecular Weight440.46 g/mol
Exact Mass440.02
IUPAC Name3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\C2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5S2/c24-16(10-4-3-5-11(8-10)23(27)28)21-22-18(26)15(30-19(22)29)9-13-12-6-1-2-7-14(12)20-17(13)25/h1-9,13H,(H,20,25)(H,21,24)/b15-9+
InChIKeyLUVLOPAQSZGUFA-OQLLNIDSSA-N
XLogP2.72
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-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
3-hydroxy-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432037
2-[4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862052
4-nitro-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18880480
3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6201045
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
N-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185372
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3845931
[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 4107773
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
CID 4067376
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 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) is 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\C2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is LUVLOPAQSZGUFA-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H12N4O5S2/c24-16(10-4-3-5-11(8-10)23(27)28)21-22-18(26)15(30-19(22)29)9-13-12-6-1-2-7-14(12)20-17(13)25/h1-9,13H,(H,20,25)(H,21,24)/b15-9+.
What are the key properties of 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 440.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46883774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).