2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C21H20N2O4S — CID 126134572

IUPAC2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c22-19(24)14-27-17-10-8-16(9-11-17)13-18-20(25)23(21(26)28-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2,(H2,22,24)/b18-13+
InChIKeyFCJSMDBKEWDSNT-QGOAFFKASA-N
MW396.47 g/mol
LogP3.22
Rot. Bonds8

About 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126134572) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126134572
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c22-19(24)14-27-17-10-8-16(9-11-17)13-18-20(25)23(21(26)28-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2,(H2,22,24)/b18-13+
InChIKeyFCJSMDBKEWDSNT-QGOAFFKASA-N
XLogP3.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid
CID 126136023
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126141735
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 3159285
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126129538
(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126215429
(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 137424500
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2261463
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126134572) is 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is FCJSMDBKEWDSNT-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20N2O4S/c22-19(24)14-27-17-10-8-16(9-11-17)13-18-20(25)23(21(26)28-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2,(H2,22,24)/b18-13+.
What are the key properties of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126134572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).