2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C27H25N3O3S — CID 126367763

IUPAC2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
SMILESCc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O
InChIInChI=1S/C27H25N3O3S/c1-18-15-21(29-13-4-5-14-29)12-11-20(18)16-24-26(32)30(27(33)34-24)17-25(31)28-23-10-6-8-19-7-2-3-9-22(19)23/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,28,31)/b24-16+
InChIKeyTWZOXJIAZYFJNM-LFVJCYFKSA-N
MW471.58 g/mol
LogP5.42
Rot. Bonds5

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

2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126367763) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
PubChem CID126367763
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
SMILESCc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O
InChIInChI=1S/C27H25N3O3S/c1-18-15-21(29-13-4-5-14-29)12-11-20(18)16-24-26(32)30(27(33)34-24)17-25(31)28-23-10-6-8-19-7-2-3-9-22(19)23/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,28,31)/b24-16+
InChIKeyTWZOXJIAZYFJNM-LFVJCYFKSA-N
XLogP5.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-naphthalen-1-yl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126367216
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126105548
2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126347701
2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126205709
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126358197
2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126359695
(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 5455746
2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126214789
2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126356107
(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126176705
2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126371579

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126367763) is 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is Cc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O.
What is the InChIKey of 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is TWZOXJIAZYFJNM-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-18-15-21(29-13-4-5-14-29)12-11-20(18)16-24-26(32)30(27(33)34-24)17-25(31)28-23-10-6-8-19-7-2-3-9-22(19)23/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,28,31)/b24-16+.
What are the key properties of 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?
2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 471.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126367763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).