[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

C22H23N3O3S2 — CID 38607119

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H23N3O3S2/c1-14-12-16-13-15(9-10-18(16)25(14)30(2,27)28)22(26)24-11-5-7-19(24)21-23-17-6-3-4-8-20(17)29-21/h3-4,6,8-10,13-14,19H,5,7,11-12H2,1-2H3/t14-,19+/m0/s1
InChIKeySUIUKDOCRYHHKO-IFXJQAMLSA-N
MW441.58 g/mol
LogP3.98
Rot. Bonds3

About [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 38607119) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
PubChem CID38607119
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H23N3O3S2/c1-14-12-16-13-15(9-10-18(16)25(14)30(2,27)28)22(26)24-11-5-7-19(24)21-23-17-6-3-4-8-20(17)29-21/h3-4,6,8-10,13-14,19H,5,7,11-12H2,1-2H3/t14-,19+/m0/s1
InChIKeySUIUKDOCRYHHKO-IFXJQAMLSA-N
XLogP3.98
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 47011502
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25388577
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (CID 38607119) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is C[C@H]1Cc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The InChIKey is SUIUKDOCRYHHKO-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-14-12-16-13-15(9-10-18(16)25(14)30(2,27)28)22(26)24-11-5-7-19(24)21-23-17-6-3-4-8-20(17)29-21/h3-4,6,8-10,13-14,19H,5,7,11-12H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 441.58 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 38607119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).