2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C18H11N3O5S — CID 126179581

IUPAC2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H11N3O5S/c19-9-12-3-1-2-4-13(12)10-20-17(23)16(27-18(20)24)8-11-5-6-15(22)14(7-11)21(25)26/h1-8,22H,10H2/b16-8+
InChIKeyIIJJQNPIGHPTEH-LZYBPNLTSA-N
MW381.37 g/mol
LogP3.41
Rot. Bonds4

About 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126179581) has the molecular formula C18H11N3O5S and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID126179581
Molecular FormulaC18H11N3O5S
Molecular Weight381.37 g/mol
Exact Mass381.04
IUPAC Name2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H11N3O5S/c19-9-12-3-1-2-4-13(12)10-20-17(23)16(27-18(20)24)8-11-5-6-15(22)14(7-11)21(25)26/h1-8,22H,10H2/b16-8+
InChIKeyIIJJQNPIGHPTEH-LZYBPNLTSA-N
XLogP3.41
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376461
2-[[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126171168
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
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-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126177721
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
2-[[(5E)-5-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181671

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126179581) is 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is IIJJQNPIGHPTEH-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H11N3O5S/c19-9-12-3-1-2-4-13(12)10-20-17(23)16(27-18(20)24)8-11-5-6-15(22)14(7-11)21(25)26/h1-8,22H,10H2/b16-8+.
What are the key properties of 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 381.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126179581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).