2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C20H17N3O7S — CID 126215609

IUPAC2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H17N3O7S/c1-30-14-5-2-12(3-6-14)10-21-18(25)11-22-19(26)17(31-20(22)27)9-13-4-7-16(24)15(8-13)23(28)29/h2-9,24H,10-11H2,1H3,(H,21,25)/b17-9-
InChIKeyFFMUCKOSGJUBEU-MFOYZWKCSA-N
MW443.44 g/mol
LogP2.66
Rot. Bonds7

About 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 126215609) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID126215609
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H17N3O7S/c1-30-14-5-2-12(3-6-14)10-21-18(25)11-22-19(26)17(31-20(22)27)9-13-4-7-16(24)15(8-13)23(28)29/h2-9,24H,10-11H2,1H3,(H,21,25)/b17-9-
InChIKeyFFMUCKOSGJUBEU-MFOYZWKCSA-N
XLogP2.66
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.66
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-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126207618
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912238
N-(2,5-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126364230
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126347058
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376461
N-[(3-bromophenyl)methyl]-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433657
2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
3-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632301
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316455
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246483

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 126215609) is 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is FFMUCKOSGJUBEU-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-30-14-5-2-12(3-6-14)10-21-18(25)11-22-19(26)17(31-20(22)27)9-13-4-7-16(24)15(8-13)23(28)29/h2-9,24H,10-11H2,1H3,(H,21,25)/b17-9-.
What are the key properties of 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 443.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 126215609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).