2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide

C20H23N3O2S — CID 135436634

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(C)C(=O)CC2S/C(=N/C3CC4C=CC3C4)NC2=O)cc1
InChIInChI=1S/C20H23N3O2S/c1-12-3-7-15(8-4-12)23(2)18(24)11-17-19(25)22-20(26-17)21-16-10-13-5-6-14(16)9-13/h3-8,13-14,16-17H,9-11H2,1-2H3,(H,21,22,25)
InChIKeyCOFAUCZVHJNCHH-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.90
Rot. Bonds4

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

2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide (PubChem CID 135436634) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide
PubChem CID135436634
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(C)C(=O)CC2S/C(=N/C3CC4C=CC3C4)NC2=O)cc1
InChIInChI=1S/C20H23N3O2S/c1-12-3-7-15(8-4-12)23(2)18(24)11-17-19(25)22-20(26-17)21-16-10-13-5-6-14(16)9-13/h3-8,13-14,16-17H,9-11H2,1-2H3,(H,21,22,25)
InChIKeyCOFAUCZVHJNCHH-UHFFFAOYSA-N
XLogP2.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide is Cc1ccc(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-methyl-N-(4-methylphenyl)acetamide?
The InChIKey is COFAUCZVHJNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12-3-7-15(8-4-12)23(2)18(24)11-17-19(25)22-20(26-17)21-16-10-13-5-6-14(16)9-13/h3-8,13-14,16-17H,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-methyl-N-(4-methylphenyl)acetamide?
2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-(4-methylphenyl)acetamide has a molecular weight of 369.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135436634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).