(NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C16H11N3O6S2 — CID 135464624

IUPAC(NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESO=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H11N3O6S2/c20-13-7-6-11(19(22)23)8-10(13)9-14-15(21)17-16(26-14)18-27(24,25)12-4-2-1-3-5-12/h1-9,20H,(H,17,18,21)/b14-9-
InChIKeyOUCVFBSTUSFGSA-ZROIWOOFSA-N
MW405.41 g/mol
LogP2.25
Rot. Bonds4

About (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 135464624) has the molecular formula C16H11N3O6S2 and a molecular weight of 405.41 g/mol. Its IUPAC name is (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID135464624
Molecular FormulaC16H11N3O6S2
Molecular Weight405.41 g/mol
Exact Mass405.01
IUPAC Name(NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESO=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H11N3O6S2/c20-13-7-6-11(19(22)23)8-10(13)9-14-15(21)17-16(26-14)18-27(24,25)12-4-2-1-3-5-12/h1-9,20H,(H,17,18,21)/b14-9-
InChIKeyOUCVFBSTUSFGSA-ZROIWOOFSA-N
XLogP2.25
TPSA138.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 135464624) is (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is OUCVFBSTUSFGSA-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11N3O6S2/c20-13-7-6-11(19(22)23)8-10(13)9-14-15(21)17-16(26-14)18-27(24,25)12-4-2-1-3-5-12/h1-9,20H,(H,17,18,21)/b14-9-.
What are the key properties of (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
(NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 405.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 135464624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).