N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H22N2O5S — CID 4895467

IUPACN-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1C=C1SC(=O)N(CC(=O)NC(CO)Cc2ccccc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-29-18-10-6-5-9-16(18)12-19-21(27)24(22(28)30-19)13-20(26)23-17(14-25)11-15-7-3-2-4-8-15/h2-10,12,17,25H,11,13-14H2,1H3,(H,23,26)
InChIKeyFFBHFLJEPULARZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.45
Rot. Bonds8

About N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4895467) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4895467
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1C=C1SC(=O)N(CC(=O)NC(CO)Cc2ccccc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-29-18-10-6-5-9-16(18)12-19-21(27)24(22(28)30-19)13-20(26)23-17(14-25)11-15-7-3-2-4-8-15/h2-10,12,17,25H,11,13-14H2,1H3,(H,23,26)
InChIKeyFFBHFLJEPULARZ-UHFFFAOYSA-N
XLogP2.45
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 7641149
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 92946083
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 50739567
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4899159
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 7708219
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126344959
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
3-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 51434961
tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
N-(1,1-dioxothiolan-3-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4896583
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350254
N-(2-methoxyphenyl)-2-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126324608

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4895467) is N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccccc1C=C1SC(=O)N(CC(=O)NC(CO)Cc2ccccc2)C1=O.
What is the InChIKey of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is FFBHFLJEPULARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-29-18-10-6-5-9-16(18)12-19-21(27)24(22(28)30-19)13-20(26)23-17(14-25)11-15-7-3-2-4-8-15/h2-10,12,17,25H,11,13-14H2,1H3,(H,23,26).
What are the key properties of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 426.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-phenylpropan-2-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4895467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).