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

C26H18F2N4O2S — CID 135641320

IUPACN-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C26H18F2N4O2S/c27-17-5-9-19(10-6-17)29-24(33)15-32-14-16(21-3-1-2-4-22(21)32)13-23-25(34)31-26(35-23)30-20-11-7-18(28)8-12-20/h1-14H,15H2,(H,29,33)(H,30,31,34)/b23-13+
InChIKeyQLGAKMWZFGTPLF-YDZHTSKRSA-N
MW488.52 g/mol
LogP5.45
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 135641320) has the molecular formula C26H18F2N4O2S and a molecular weight of 488.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID135641320
Molecular FormulaC26H18F2N4O2S
Molecular Weight488.52 g/mol
Exact Mass488.11
IUPAC NameN-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C26H18F2N4O2S/c27-17-5-9-19(10-6-17)29-24(33)15-32-14-16(21-3-1-2-4-22(21)32)13-23-25(34)31-26(35-23)30-20-11-7-18(28)8-12-20/h1-14H,15H2,(H,29,33)(H,30,31,34)/b23-13+
InChIKeyQLGAKMWZFGTPLF-YDZHTSKRSA-N
XLogP5.45
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 137139609
2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137050983
2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137079428
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071677
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
N-(4-fluorophenyl)-2-[3-[(3-oxo-1-benzothiophen-2-ylidene)methyl]indol-1-yl]acetamide
CID 3788355
2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126107275
2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 137034515
2-[3-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126278617

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 135641320) is N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is QLGAKMWZFGTPLF-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H18F2N4O2S/c27-17-5-9-19(10-6-17)29-24(33)15-32-14-16(21-3-1-2-4-22(21)32)13-23-25(34)31-26(35-23)30-20-11-7-18(28)8-12-20/h1-14H,15H2,(H,29,33)(H,30,31,34)/b23-13+.
What are the key properties of N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 488.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 135641320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).