N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C21H15FN4O3S2 — CID 16633678

IUPACN-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILES[H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C21H15FN4O3S2/c22-14-5-7-15(8-6-14)25-18(27)12-29-16-4-2-1-3-13(16)11-17-19(28)26(20(23)31-17)21-24-9-10-30-21/h1-11,23H,12H2,(H,25,27)/b17-11-,23-20-
InChIKeyQSPAVFNCIQPSPI-NKHYKUCGSA-N
MW454.51 g/mol
LogP4.36
Rot. Bonds6

About N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 16633678) has the molecular formula C21H15FN4O3S2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID16633678
Molecular FormulaC21H15FN4O3S2
Molecular Weight454.51 g/mol
Exact Mass454.06
IUPAC NameN-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILES[H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C21H15FN4O3S2/c22-14-5-7-15(8-6-14)25-18(27)12-29-16-4-2-1-3-13(16)11-17-19(28)26(20(23)31-17)21-24-9-10-30-21/h1-11,23H,12H2,(H,25,27)/b17-11-,23-20-
InChIKeyQSPAVFNCIQPSPI-NKHYKUCGSA-N
XLogP4.36
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 16633187
N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 16633591
2-[4-chloro-2-[(Z)-[3-(4-fluorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633371
2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16633642
2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 16633601
2-[2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16633416
5-[(4-fluorophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 3446623
ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633462
2-[4-chloro-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633143
2-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 53448223
2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633599
2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16633147

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 16633678) is N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1nccs1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is QSPAVFNCIQPSPI-NKHYKUCGSA-N. The full InChI is InChI=1S/C21H15FN4O3S2/c22-14-5-7-15(8-6-14)25-18(27)12-29-16-4-2-1-3-13(16)11-17-19(28)26(20(23)31-17)21-24-9-10-30-21/h1-11,23H,12H2,(H,25,27)/b17-11-,23-20-.
What are the key properties of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 454.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 16633678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).