2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C33H31N3O4S — CID 126282398

IUPAC2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
SMILESCCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(OCc2ccccc2)c1
InChIInChI=1S/C33H31N3O4S/c1-3-35(4-2)26-18-17-25(29(20-26)40-22-23-11-6-5-7-12-23)19-30-32(38)36(33(39)41-30)21-31(37)34-28-16-10-14-24-13-8-9-15-27(24)28/h5-20H,3-4,21-22H2,1-2H3,(H,34,37)/b30-19+
InChIKeyZCTMUTOETPWNOY-NDZAJKAJSA-N
MW565.70 g/mol
LogP6.94
Rot. Bonds10

About 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126282398) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
PubChem CID126282398
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC Name2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
SMILESCCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(OCc2ccccc2)c1
InChIInChI=1S/C33H31N3O4S/c1-3-35(4-2)26-18-17-25(29(20-26)40-22-23-11-6-5-7-12-23)19-30-32(38)36(33(39)41-30)21-31(37)34-28-16-10-14-24-13-8-9-15-27(24)28/h5-20H,3-4,21-22H2,1-2H3,(H,34,37)/b30-19+
InChIKeyZCTMUTOETPWNOY-NDZAJKAJSA-N
XLogP6.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126283273
2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126276760
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666000
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126274973
N-naphthalen-1-yl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126367216
2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126356107
N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126348892
2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126371579
N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126190389
N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126188481
2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126276734
2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2257920

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126282398) is 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is ZCTMUTOETPWNOY-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-3-35(4-2)26-18-17-25(29(20-26)40-22-23-11-6-5-7-12-23)19-30-32(38)36(33(39)41-30)21-31(37)34-28-16-10-14-24-13-8-9-15-27(24)28/h5-20H,3-4,21-22H2,1-2H3,(H,34,37)/b30-19+.
What are the key properties of 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 565.70 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).