ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H18N2O6S2 — CID 39378619

IUPACethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H18N2O6S2/c1-3-29-19(24)12-22-20(25)18(31-21(22)26)11-14-6-9-17(16(10-14)23(27)28)30-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3/b18-11-
InChIKeyQTYKVSHIDLCNBF-WQRHYEAKSA-N
MW458.52 g/mol
LogP4.65
Rot. Bonds7

About ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 39378619) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID39378619
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Nameethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H18N2O6S2/c1-3-29-19(24)12-22-20(25)18(31-21(22)26)11-14-6-9-17(16(10-14)23(27)28)30-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3/b18-11-
InChIKeyQTYKVSHIDLCNBF-WQRHYEAKSA-N
XLogP4.65
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 46742288
ethyl 2-[(5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6011626
N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126354215
2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 3494443
(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126347854
N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169663
2-methylpropyl 2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6534264
ethyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 22779389
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6007340
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276987
ethyl 2-[(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 39378619) is ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is QTYKVSHIDLCNBF-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-3-29-19(24)12-22-20(25)18(31-21(22)26)11-14-6-9-17(16(10-14)23(27)28)30-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3/b18-11-.
What are the key properties of ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 458.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 39378619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).