N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C25H28FN3O4S — CID 126221834

IUPACN-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O4S/c1-15(2)27-25-29(16(3)4)24(31)21(34-25)13-17-7-6-8-20(32-5)23(17)33-14-22(30)28-19-11-9-18(26)10-12-19/h6-13,15-16H,14H2,1-5H3,(H,28,30)/b21-13+,27-25-
InChIKeyCQIYXFWAJMBABC-GFSFEPBKSA-N
MW485.58 g/mol
LogP4.94
Rot. Bonds8

About N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126221834) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID126221834
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC NameN-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O4S/c1-15(2)27-25-29(16(3)4)24(31)21(34-25)13-17-7-6-8-20(32-5)23(17)33-14-22(30)28-19-11-9-18(26)10-12-19/h6-13,15-16H,14H2,1-5H3,(H,28,30)/b21-13+,27-25-
InChIKeyCQIYXFWAJMBABC-GFSFEPBKSA-N
XLogP4.94
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126208737
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 2188548
2-[2-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 4984289
2-[(5E)-5-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126252895
2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126178780
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 22775929
2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126219321
2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126218670
2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126220124
2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101551
2-[2-methoxy-6-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126131619
2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126073198

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126221834) is N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is CQIYXFWAJMBABC-GFSFEPBKSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-15(2)27-25-29(16(3)4)24(31)21(34-25)13-17-7-6-8-20(32-5)23(17)33-14-22(30)28-19-11-9-18(26)10-12-19/h6-13,15-16H,14H2,1-5H3,(H,28,30)/b21-13+,27-25-.
What are the key properties of N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 485.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-methoxy-6-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126221834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).