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

C22H21FN2O5S — CID 126227028

IUPACN-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C22H21FN2O5S/c1-29-12-2-11-25-21(27)19(31-22(25)28)13-15-3-9-18(10-4-15)30-14-20(26)24-17-7-5-16(23)6-8-17/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)/b19-13+
InChIKeyGMBQMKVZZQUUIA-CPNJWEJPSA-N
MW444.48 g/mol
LogP3.92
Rot. Bonds9

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

N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126227028) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126227028
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC NameN-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C22H21FN2O5S/c1-29-12-2-11-25-21(27)19(31-22(25)28)13-15-3-9-18(10-4-15)30-14-20(26)24-17-7-5-16(23)6-8-17/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)/b19-13+
InChIKeyGMBQMKVZZQUUIA-CPNJWEJPSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5Z)-5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174628
2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126151357
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2187917
N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 6254716
N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170706
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126106873
2-[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126246110
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126239073
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126212041
4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126227028) is N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is GMBQMKVZZQUUIA-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-29-12-2-11-25-21(27)19(31-22(25)28)13-15-3-9-18(10-4-15)30-14-20(26)24-17-7-5-16(23)6-8-17/h3-10,13H,2,11-12,14H2,1H3,(H,24,26)/b19-13+.
What are the key properties of N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 444.48 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126227028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).