[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate

C21H23N3O5S2 — CID 55941177

IUPAC[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O5S2/c1-14(23-31(27,28)16-9-5-4-6-10-16)21(26)29-15(2)20(25)24(3)13-19-22-17-11-7-8-12-18(17)30-19/h4-12,14-15,23H,13H2,1-3H3/t14-,15?/m0/s1
InChIKeyCACVUNZFKKANKX-MLCCFXAWSA-N
MW461.57 g/mol
LogP2.55
Rot. Bonds8

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55941177) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55941177
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O5S2/c1-14(23-31(27,28)16-9-5-4-6-10-16)21(26)29-15(2)20(25)24(3)13-19-22-17-11-7-8-12-18(17)30-19/h4-12,14-15,23H,13H2,1-3H3/t14-,15?/m0/s1
InChIKeyCACVUNZFKKANKX-MLCCFXAWSA-N
XLogP2.55
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941957
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
CID 31734325
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 55526282
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 55540561
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9393295

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate (CID 55941177) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate is CC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is CACVUNZFKKANKX-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-14(23-31(27,28)16-9-5-4-6-10-16)21(26)29-15(2)20(25)24(3)13-19-22-17-11-7-8-12-18(17)30-19/h4-12,14-15,23H,13H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 461.57 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).