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

C20H15N3O9S — CID 126160185

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H15N3O9S/c1-30-15-5-10(4-12(18(15)25)23(28)29)6-16-19(26)22(20(27)33-16)8-17(24)21-11-2-3-13-14(7-11)32-9-31-13/h2-7,25H,8-9H2,1H3,(H,21,24)/b16-6+
InChIKeyNYFJBVLSSYOALG-OMCISZLKSA-N
MW473.42 g/mol
LogP2.71
Rot. Bonds6

About 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

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 (PubChem CID 126160185) has the molecular formula C20H15N3O9S and a molecular weight of 473.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126160185
Molecular FormulaC20H15N3O9S
Molecular Weight473.42 g/mol
Exact Mass473.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H15N3O9S/c1-30-15-5-10(4-12(18(15)25)23(28)29)6-16-19(26)22(20(27)33-16)8-17(24)21-11-2-3-13-14(7-11)32-9-31-13/h2-7,25H,8-9H2,1H3,(H,21,24)/b16-6+
InChIKeyNYFJBVLSSYOALG-OMCISZLKSA-N
XLogP2.71
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172849
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126159313
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-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170580
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163866
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165951
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-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3908393
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182076
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126361344
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 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?
The InChIKey is NYFJBVLSSYOALG-OMCISZLKSA-N. The full InChI is InChI=1S/C20H15N3O9S/c1-30-15-5-10(4-12(18(15)25)23(28)29)6-16-19(26)22(20(27)33-16)8-17(24)21-11-2-3-13-14(7-11)32-9-31-13/h2-7,25H,8-9H2,1H3,(H,21,24)/b16-6+.
What are the key properties of 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?
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 has a molecular weight of 473.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126160185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).