2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C20H17N3O7S — CID 126159313

IUPAC2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H17N3O7S/c1-11-3-5-13(6-4-11)21-17(24)10-22-19(26)16(31-20(22)27)9-12-7-14(23(28)29)18(25)15(8-12)30-2/h3-9,25H,10H2,1-2H3,(H,21,24)/b16-9+
InChIKeyKPMCDPCEZOXSEI-CXUHLZMHSA-N
MW443.44 g/mol
LogP3.29
Rot. Bonds6

About 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126159313) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID126159313
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H17N3O7S/c1-11-3-5-13(6-4-11)21-17(24)10-22-19(26)16(31-20(22)27)9-12-7-14(23(28)29)18(25)15(8-12)30-2/h3-9,25H,10H2,1-2H3,(H,21,24)/b16-9+
InChIKeyKPMCDPCEZOXSEI-CXUHLZMHSA-N
XLogP3.29
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126180505
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126339900
2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2254881
N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4999001
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160185
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126368386
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281949
2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 2254880
2-[(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126156677
2-[5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5193181
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
tert-butyl 2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4983099

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126159313) is 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is KPMCDPCEZOXSEI-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-11-3-5-13(6-4-11)21-17(24)10-22-19(26)16(31-20(22)27)9-12-7-14(23(28)29)18(25)15(8-12)30-2/h3-9,25H,10H2,1-2H3,(H,21,24)/b16-9+.
What are the key properties of 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 443.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126159313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).