4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

C17H12N4O5S2 — CID 3706197

IUPAC4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
SMILESO=C(NN1C(=O)CSC1=S)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H12N4O5S2/c22-14-6-5-13(21(25)26)7-11(14)8-18-12-3-1-10(2-4-12)16(24)19-20-15(23)9-28-17(20)27/h1-8,22H,9H2,(H,19,24)/b18-8+
InChIKeyCGAGKHYZZZBCCA-QGMBQPNBSA-N
MW416.44 g/mol
LogP2.56
Rot. Bonds5

About 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide (PubChem CID 3706197) has the molecular formula C17H12N4O5S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
PubChem CID3706197
Molecular FormulaC17H12N4O5S2
Molecular Weight416.44 g/mol
Exact Mass416.02
IUPAC Name4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
SMILESO=C(NN1C(=O)CSC1=S)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H12N4O5S2/c22-14-6-5-13(21(25)26)7-11(14)8-18-12-3-1-10(2-4-12)16(24)19-20-15(23)9-28-17(20)27/h1-8,22H,9H2,(H,19,24)/b18-8+
InChIKeyCGAGKHYZZZBCCA-QGMBQPNBSA-N
XLogP2.56
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 3719233
4-[4-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]morpholin-3-one
CID 137092270
N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 122712915
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
3-hydroxy-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432037
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3845931
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
The IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide (CID 3706197) is 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide.
What is the SMILES notation for 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
The canonical SMILES for 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide is O=C(NN1C(=O)CSC1=S)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
The InChIKey is CGAGKHYZZZBCCA-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H12N4O5S2/c22-14-6-5-13(21(25)26)7-11(14)8-18-12-3-1-10(2-4-12)16(24)19-20-15(23)9-28-17(20)27/h1-8,22H,9H2,(H,19,24)/b18-8+.
What are the key properties of 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide has a molecular weight of 416.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide is sourced from PubChem (CID 3706197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).