2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C24H16N2O5S — CID 126154008

IUPAC2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESN#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C24H16N2O5S/c25-12-16-6-1-2-7-17(16)14-31-20-10-9-15-5-3-4-8-18(15)19(20)11-21-23(29)26(13-22(27)28)24(30)32-21/h1-11H,13-14H2,(H,27,28)/b21-11+
InChIKeyVQNKCUANCZCION-SRZZPIQSSA-N
MW444.47 g/mol
LogP4.41
Rot. Bonds6

About 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126154008) has the molecular formula C24H16N2O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126154008
Molecular FormulaC24H16N2O5S
Molecular Weight444.47 g/mol
Exact Mass444.08
IUPAC Name2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESN#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C24H16N2O5S/c25-12-16-6-1-2-7-17(16)14-31-20-10-9-15-5-3-4-8-18(15)19(20)11-21-23(29)26(13-22(27)28)24(30)32-21/h1-11H,13-14H2,(H,27,28)/b21-11+
InChIKeyVQNKCUANCZCION-SRZZPIQSSA-N
XLogP4.41
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126115139
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126235358
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126232799
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071889
propan-2-yl 2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642152
4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126138539
methyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642327
2-[(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147013
[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209408
ethyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641416
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665778

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126154008) is 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is VQNKCUANCZCION-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16N2O5S/c25-12-16-6-1-2-7-17(16)14-31-20-10-9-15-5-3-4-8-18(15)19(20)11-21-23(29)26(13-22(27)28)24(30)32-21/h1-11H,13-14H2,(H,27,28)/b21-11+.
What are the key properties of 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 444.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126154008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).