2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide

C20H23N3O3S — CID 135435810

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CC2S/C(=N/C3CC4C=CC3C4)NC2=O)cc1
InChIInChI=1S/C20H23N3O3S/c1-23(14-5-7-15(26-2)8-6-14)18(24)11-17-19(25)22-20(27-17)21-16-10-12-3-4-13(16)9-12/h3-8,12-13,16-17H,9-11H2,1-2H3,(H,21,22,25)
InChIKeyITTRXFCPJBCIRQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide

2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide (PubChem CID 135435810) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide
PubChem CID135435810
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CC2S/C(=N/C3CC4C=CC3C4)NC2=O)cc1
InChIInChI=1S/C20H23N3O3S/c1-23(14-5-7-15(26-2)8-6-14)18(24)11-17-19(25)22-20(27-17)21-16-10-12-3-4-13(16)9-12/h3-8,12-13,16-17H,9-11H2,1-2H3,(H,21,22,25)
InChIKeyITTRXFCPJBCIRQ-UHFFFAOYSA-N
XLogP2.60
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide
CID 135436634
5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-bicyclo[2.2.1]hept-5-enylimino)-1,3-thiazolidin-4-one
CID 135997543
2-[(5R)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]imino]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-chlorophenyl)acetamide
CID 136766646
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135745346
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135593816
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135517925
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide (CID 135435810) is 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide is COc1ccc(N(C)C(=O)CC2S/C(=N/C3CC4C=CC3C4)NC2=O)cc1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
The InChIKey is ITTRXFCPJBCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-23(14-5-7-15(26-2)8-6-14)18(24)11-17-19(25)22-20(27-17)21-16-10-12-3-4-13(16)9-12/h3-8,12-13,16-17H,9-11H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide has a molecular weight of 385.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 135435810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).