(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H11N3O4S2 — CID 122713027

IUPAC(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2O)SC(=S)N1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4S2/c20-13-8-4-1-5-10(13)9-14-15(21)18(16(24)25-14)17-11-6-2-3-7-12(11)19(22)23/h1-9,17,20H/b14-9+
InChIKeyCFOKQJIBUYFDPX-NTEUORMPSA-N
MW373.42 g/mol
LogP3.53
Rot. Bonds4

About (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713027) has the molecular formula C16H11N3O4S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713027
Molecular FormulaC16H11N3O4S2
Molecular Weight373.42 g/mol
Exact Mass373.02
IUPAC Name(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2O)SC(=S)N1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4S2/c20-13-8-4-1-5-10(13)9-14-15(21)18(16(24)25-14)17-11-6-2-3-7-12(11)19(22)23/h1-9,17,20H/b14-9+
InChIKeyCFOKQJIBUYFDPX-NTEUORMPSA-N
XLogP3.53
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.53
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

(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713682
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351962
3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515169
(5E)-3-(2,4-dinitroanilino)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712759
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3845931
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
CID 4054249
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 122712915
(5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713066
3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3704387

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713027) is (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2O)SC(=S)N1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CFOKQJIBUYFDPX-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11N3O4S2/c20-13-8-4-1-5-10(13)9-14-15(21)18(16(24)25-14)17-11-6-2-3-7-12(11)19(22)23/h1-9,17,20H/b14-9+.
What are the key properties of (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 373.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).