methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate

C20H19N3O3S — CID 29140010

IUPACmethyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H19N3O3S/c1-26-19(24)13-7-2-3-8-14(13)22-20(25)23-12-6-10-16(23)18-21-15-9-4-5-11-17(15)27-18/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyKLAVGPPRLLVOLK-INIZCTEOSA-N
MW381.46 g/mol
LogP4.45
Rot. Bonds3

About methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate

methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 29140010) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID29140010
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H19N3O3S/c1-26-19(24)13-7-2-3-8-14(13)22-20(25)23-12-6-10-16(23)18-21-15-9-4-5-11-17(15)27-18/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyKLAVGPPRLLVOLK-INIZCTEOSA-N
XLogP4.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide
CID 86986574
2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
CID 48738429
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070755
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
(2R)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 95163100
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 97201686
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate (CID 29140010) is methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is KLAVGPPRLLVOLK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-26-19(24)13-7-2-3-8-14(13)22-20(25)23-12-6-10-16(23)18-21-15-9-4-5-11-17(15)27-18/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 29140010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).