(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16N2O4S2 — CID 50870536

IUPAC(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC1=S
InChIInChI=1S/C19H16N2O4S2/c1-2-20-18(23)16(27-19(20)26)11-14-9-13(8-12-6-4-3-5-7-12)10-15(17(14)22)21(24)25/h3-7,9-11,22H,2,8H2,1H3/b16-11+
InChIKeyYLWZNLAZUVQXGM-LFIBNONCSA-N
MW400.48 g/mol
LogP4.11
Rot. Bonds5

About (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870536) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50870536
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC1=S
InChIInChI=1S/C19H16N2O4S2/c1-2-20-18(23)16(27-19(20)26)11-14-9-13(8-12-6-4-3-5-7-12)10-15(17(14)22)21(24)25/h3-7,9-11,22H,2,8H2,1H3/b16-11+
InChIKeyYLWZNLAZUVQXGM-LFIBNONCSA-N
XLogP4.11
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870415
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873200
3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4524259
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1320424
3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334980
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351962
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870536) is (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC1=S.
What is the InChIKey of (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YLWZNLAZUVQXGM-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-2-20-18(23)16(27-19(20)26)11-14-9-13(8-12-6-4-3-5-7-12)10-15(17(14)22)21(24)25/h3-7,9-11,22H,2,8H2,1H3/b16-11+.
What are the key properties of (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).