[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C21H24N2O4S — CID 42898210

IUPAC[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(Nc2nc(COC(=O)C3CC4CCCC(C3)C4=O)cs2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-18-7-5-16(6-8-18)22-21-23-17(12-28-21)11-27-20(25)15-9-13-3-2-4-14(10-15)19(13)24/h5-8,12-15H,2-4,9-11H2,1H3,(H,22,23)
InChIKeyPLBZWTJDVRWYQN-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.33
Rot. Bonds6

About [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 42898210) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID42898210
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(Nc2nc(COC(=O)C3CC4CCCC(C3)C4=O)cs2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-18-7-5-16(6-8-18)22-21-23-17(12-28-21)11-27-20(25)15-9-13-3-2-4-14(10-15)19(13)24/h5-8,12-15H,2-4,9-11H2,1H3,(H,22,23)
InChIKeyPLBZWTJDVRWYQN-UHFFFAOYSA-N
XLogP4.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 42898210) is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1ccc(Nc2nc(COC(=O)C3CC4CCCC(C3)C4=O)cs2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PLBZWTJDVRWYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-18-7-5-16(6-8-18)22-21-23-17(12-28-21)11-27-20(25)15-9-13-3-2-4-14(10-15)19(13)24/h5-8,12-15H,2-4,9-11H2,1H3,(H,22,23).
What are the key properties of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 42898210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).