2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide

C24H26FN3O5S2 — CID 51858939

IUPAC2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C24H26FN3O5S2/c1-33-19-11-9-17(10-12-19)26-22(29)15-21-23(30)28(18-5-3-2-4-6-18)24(34-21)27-35(31,32)20-13-7-16(25)8-14-20/h7-14,18,21H,2-6,15H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyIXBANYWXHNPBSQ-NRFANRHFSA-N
MW519.62 g/mol
LogP4.18
Rot. Bonds7

About 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide

2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 51858939) has the molecular formula C24H26FN3O5S2 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID51858939
Molecular FormulaC24H26FN3O5S2
Molecular Weight519.62 g/mol
Exact Mass519.13
IUPAC Name2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C24H26FN3O5S2/c1-33-19-11-9-17(10-12-19)26-22(29)15-21-23(30)28(18-5-3-2-4-6-18)24(34-21)27-35(31,32)20-13-7-16(25)8-14-20/h7-14,18,21H,2-6,15H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyIXBANYWXHNPBSQ-NRFANRHFSA-N
XLogP4.18
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (CID 51858939) is 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(F)cc3)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is IXBANYWXHNPBSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN3O5S2/c1-33-19-11-9-17(10-12-19)26-22(29)15-21-23(30)28(18-5-3-2-4-6-18)24(34-21)27-35(31,32)20-13-7-16(25)8-14-20/h7-14,18,21H,2-6,15H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 519.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 51858939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).