[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

C20H20ClN3O3S — CID 42641165

IUPAC[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(Cl)cc3s2)C1
InChIInChI=1S/C20H20ClN3O3S/c1-26-15-4-3-5-16(27-2)18(15)19(25)24-9-8-13(11-24)22-20-23-14-7-6-12(21)10-17(14)28-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyZEUVRCYUIWFDIN-CYBMUJFWSA-N
MW417.92 g/mol
LogP4.29
Rot. Bonds5

About [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 42641165) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID42641165
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(Cl)cc3s2)C1
InChIInChI=1S/C20H20ClN3O3S/c1-26-15-4-3-5-16(27-2)18(15)19(25)24-9-8-13(11-24)22-20-23-14-7-6-12(21)10-17(14)28-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyZEUVRCYUIWFDIN-CYBMUJFWSA-N
XLogP4.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272
[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 74834718
(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 74834716
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42642180
2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 158145698
N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide
CID 122438760
5-chloro-N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2-methoxybenzamide
CID 108552221
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
CID 154003583
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753
N'-(6-chloro-1,3-benzothiazol-2-yl)-2,3-dimethoxybenzohydrazide
CID 7600552

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 42641165) is [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(Cl)cc3s2)C1.
What is the InChIKey of [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is ZEUVRCYUIWFDIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-15-4-3-5-16(27-2)18(15)19(25)24-9-8-13(11-24)22-20-23-14-7-6-12(21)10-17(14)28-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 417.92 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 42641165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).