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

C17H11N3O6S2 — CID 3845931

IUPAC2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S)c1ccccc1O
InChIInChI=1S/C17H11N3O6S2/c21-12-6-5-10(20(25)26)7-9(12)8-14-16(24)19(17(27)28-14)18-15(23)11-3-1-2-4-13(11)22/h1-8,21-22H,(H,18,23)
InChIKeyKRIUJXPGPVSFSC-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.55
Rot. Bonds4

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

2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3845931) has the molecular formula C17H11N3O6S2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID3845931
Molecular FormulaC17H11N3O6S2
Molecular Weight417.42 g/mol
Exact Mass417.01
IUPAC Name2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S)c1ccccc1O
InChIInChI=1S/C17H11N3O6S2/c21-12-6-5-10(20(25)26)7-9(12)8-14-16(24)19(17(27)28-14)18-15(23)11-3-1-2-4-13(11)22/h1-8,21-22H,(H,18,23)
InChIKeyKRIUJXPGPVSFSC-UHFFFAOYSA-N
XLogP2.55
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(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
N-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1367272
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 4737506
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
2-chloro-N-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2788504
2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431938
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
CID 4054249
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1382732

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3845931) is 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is KRIUJXPGPVSFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6S2/c21-12-6-5-10(20(25)26)7-9(12)8-14-16(24)19(17(27)28-14)18-15(23)11-3-1-2-4-13(11)22/h1-8,21-22H,(H,18,23).
What are the key properties of 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 417.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3845931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).