5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H18N2O5S2 — CID 71833667

IUPAC5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H18N2O5S2/c1-4-23-12-6-10(5-11(14(12)19)18(21)22)7-13-15(20)17(8-9(2)3)16(24)25-13/h5-7,9,19H,4,8H2,1-3H3
InChIKeyGHSWPHKVIRLWLU-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.56
Rot. Bonds6

About 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71833667) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71833667
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H18N2O5S2/c1-4-23-12-6-10(5-11(14(12)19)18(21)22)7-13-15(20)17(8-9(2)3)16(24)25-13/h5-7,9,19H,4,8H2,1-3H3
InChIKeyGHSWPHKVIRLWLU-UHFFFAOYSA-N
XLogP3.56
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
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

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
2-methylpropyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216421
2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182479
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339026
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2933686
ethyl 6-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196233
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126180505
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126352230
(5E)-3-butyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821245
2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126378987
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71833667) is 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GHSWPHKVIRLWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-4-23-12-6-10(5-11(14(12)19)18(21)22)7-13-15(20)17(8-9(2)3)16(24)25-13/h5-7,9,19H,4,8H2,1-3H3.
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 382.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71833667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).