[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C23H26N2O4S — CID 98421146

IUPAC[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-5-7-16(8-6-15)13-25-9-10-30-23(25)24-20(26)14-29-22(28)19-11-17-3-2-4-18(12-19)21(17)27/h5-10,17-19H,2-4,11-14H2,1H3/b24-23-/t17-,18-/m1/s1
InChIKeyVIWFGALGAKWHMI-OOXOYOSASA-N
MW426.54 g/mol
LogP3.27
Rot. Bonds5

About [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98421146) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID98421146
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-5-7-16(8-6-15)13-25-9-10-30-23(25)24-20(26)14-29-22(28)19-11-17-3-2-4-18(12-19)21(17)27/h5-10,17-19H,2-4,11-14H2,1H3/b24-23-/t17-,18-/m1/s1
InChIKeyVIWFGALGAKWHMI-OOXOYOSASA-N
XLogP3.27
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019485
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556646
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671059
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-(2-oxo-1-pyridinyl)acetamide
CID 24660441
cis-(1R,2S)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
CID 51950672
cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
CID 51950675
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24653575
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
CID 16560809
[2-(2,5-dimethylphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187050
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 16561302
5-(cyclopropanecarbonylamino)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]thiophene-2-carboxamide
CID 16582598
4-fluoro-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide
CID 7930627

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 98421146) is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1.
What is the InChIKey of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VIWFGALGAKWHMI-OOXOYOSASA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-5-7-16(8-6-15)13-25-9-10-30-23(25)24-20(26)14-29-22(28)19-11-17-3-2-4-18(12-19)21(17)27/h5-10,17-19H,2-4,11-14H2,1H3/b24-23-/t17-,18-/m1/s1.
What are the key properties of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98421146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).