2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide

C20H18ClN4OS+ — CID 9033159

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H17ClN4OS/c21-14-8-7-13(11-22)16(10-14)23-19(26)12-25-9-3-5-17(25)20-24-15-4-1-2-6-18(15)27-20/h1-2,4,6-8,10,17H,3,5,9,12H2,(H,23,26)/p+1/t17-/m0/s1
InChIKeyNRSLSZDHAGHAMN-KRWDZBQOSA-O
MW397.91 g/mol
LogP3.18
Rot. Bonds4

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide (PubChem CID 9033159) has the molecular formula C20H18ClN4OS+ and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
PubChem CID9033159
Molecular FormulaC20H18ClN4OS+
Molecular Weight397.91 g/mol
Exact Mass397.09
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H17ClN4OS/c21-14-8-7-13(11-22)16(10-14)23-19(26)12-25-9-3-5-17(25)20-24-15-4-1-2-6-18(15)27-20/h1-2,4,6-8,10,17H,3,5,9,12H2,(H,23,26)/p+1/t17-/m0/s1
InChIKeyNRSLSZDHAGHAMN-KRWDZBQOSA-O
XLogP3.18
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9033812
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
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)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9135254
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9135046
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9033241
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 9135415
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-phenylacetamide
CID 9134917

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide (CID 9033159) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide is N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The InChIKey is NRSLSZDHAGHAMN-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H17ClN4OS/c21-14-8-7-13(11-22)16(10-14)23-19(26)12-25-9-3-5-17(25)20-24-15-4-1-2-6-18(15)27-20/h1-2,4,6-8,10,17H,3,5,9,12H2,(H,23,26)/p+1/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide has a molecular weight of 397.91 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide is sourced from PubChem (CID 9033159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).