ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate

C22H24N3O3S+ — CID 9033747

IUPACethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O3S/c1-2-28-22(27)15-8-3-4-9-16(15)23-20(26)14-25-13-7-11-18(25)21-24-17-10-5-6-12-19(17)29-21/h3-6,8-10,12,18H,2,7,11,13-14H2,1H3,(H,23,26)/p+1/t18-/m0/s1
InChIKeyHPPPPOORRDINOH-SFHVURJKSA-O
MW410.52 g/mol
LogP2.83
Rot. Bonds6

About ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 9033747) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID9033747
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Nameethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O3S/c1-2-28-22(27)15-8-3-4-9-16(15)23-20(26)14-25-13-7-11-18(25)21-24-17-10-5-6-12-19(17)29-21/h3-6,8-10,12,18H,2,7,11,13-14H2,1H3,(H,23,26)/p+1/t18-/m0/s1
InChIKeyHPPPPOORRDINOH-SFHVURJKSA-O
XLogP2.83
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033755
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9032990
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9033000
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9033812
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9033203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 9438857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate (CID 9033747) is ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is HPPPPOORRDINOH-SFHVURJKSA-O. The full InChI is InChI=1S/C22H23N3O3S/c1-2-28-22(27)15-8-3-4-9-16(15)23-20(26)14-25-13-7-11-18(25)21-24-17-10-5-6-12-19(17)29-21/h3-6,8-10,12,18H,2,7,11,13-14H2,1H3,(H,23,26)/p+1/t18-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 410.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9033747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).