N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide

C27H24N2O5S — CID 3493419

IUPACN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(COc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O5S/c1-33-22-13-9-19(10-14-22)17-24-26(31)29(27(32)35-24)16-15-28-25(30)21-11-7-20(8-12-21)18-34-23-5-3-2-4-6-23/h2-14,17H,15-16,18H2,1H3,(H,28,30)
InChIKeyZPNYFXHSPQQRDD-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.74
Rot. Bonds9

About N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide

N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide (PubChem CID 3493419) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide
PubChem CID3493419
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC NameN-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(COc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H24N2O5S/c1-33-22-13-9-19(10-14-22)17-24-26(31)29(27(32)35-24)16-15-28-25(30)21-11-7-20(8-12-21)18-34-23-5-3-2-4-6-23/h2-14,17H,15-16,18H2,1H3,(H,28,30)
InChIKeyZPNYFXHSPQQRDD-UHFFFAOYSA-N
XLogP4.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 71889037
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5138945
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27614579
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide?
The IUPAC name of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide (CID 3493419) is N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide?
The canonical SMILES for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(COc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide?
The InChIKey is ZPNYFXHSPQQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-33-22-13-9-19(10-14-22)17-24-26(31)29(27(32)35-24)16-15-28-25(30)21-11-7-20(8-12-21)18-34-23-5-3-2-4-6-23/h2-14,17H,15-16,18H2,1H3,(H,28,30).
What are the key properties of N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide?
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide has a molecular weight of 488.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(phenoxymethyl)benzamide is sourced from PubChem (CID 3493419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).