[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C20H24N2O3S — CID 18555932

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)sc2c1
InChIInChI=1S/C20H24N2O3S/c1-11-5-12(2)19-16(6-11)26-20(22-19)21-17(23)10-25-18(24)9-15-8-13-3-4-14(15)7-13/h5-6,13-15H,3-4,7-10H2,1-2H3,(H,21,22,23)/t13-,14-,15+/m1/s1
InChIKeyZXHCPADMYSZDAS-KFWWJZLASA-N
MW372.49 g/mol
LogP4.22
Rot. Bonds5

About [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18555932) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18555932
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)sc2c1
InChIInChI=1S/C20H24N2O3S/c1-11-5-12(2)19-16(6-11)26-20(22-19)21-17(23)10-25-18(24)9-15-8-13-3-4-14(15)7-13/h5-6,13-15H,3-4,7-10H2,1-2H3,(H,21,22,23)/t13-,14-,15+/m1/s1
InChIKeyZXHCPADMYSZDAS-KFWWJZLASA-N
XLogP4.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174536
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174535
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916679
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18556908
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 11918855
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556508
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916628
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7542388
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
ethyl 2-[[2-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 18556594

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 18555932) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1cc(C)c2nc(NC(=O)COC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)sc2c1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is ZXHCPADMYSZDAS-KFWWJZLASA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-11-5-12(2)19-16(6-11)26-20(22-19)21-17(23)10-25-18(24)9-15-8-13-3-4-14(15)7-13/h5-6,13-15H,3-4,7-10H2,1-2H3,(H,21,22,23)/t13-,14-,15+/m1/s1.
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 372.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18555932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).