4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one

C22H21N3O2S2 — CID 25380195

IUPAC4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O2S2/c26-20(11-13-25-16-7-2-4-10-19(16)28-14-21(25)27)24-12-5-8-17(24)22-23-15-6-1-3-9-18(15)29-22/h1-4,6-7,9-10,17H,5,8,11-14H2/t17-/m1/s1
InChIKeyAMDSVWBVWDIGEW-QGZVFWFLSA-N
MW423.56 g/mol
LogP4.49
Rot. Bonds4

About 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one

4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one (PubChem CID 25380195) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
PubChem CID25380195
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O2S2/c26-20(11-13-25-16-7-2-4-10-19(16)28-14-21(25)27)24-12-5-8-17(24)22-23-15-6-1-3-9-18(15)29-22/h1-4,6-7,9-10,17H,5,8,11-14H2/t17-/m1/s1
InChIKeyAMDSVWBVWDIGEW-QGZVFWFLSA-N
XLogP4.49
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
CID 31791984
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 56798563
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one (CID 25380195) is 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one is O=C1CSc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
The InChIKey is AMDSVWBVWDIGEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c26-20(11-13-25-16-7-2-4-10-19(16)28-14-21(25)27)24-12-5-8-17(24)22-23-15-6-1-3-9-18(15)29-22/h1-4,6-7,9-10,17H,5,8,11-14H2/t17-/m1/s1.
What are the key properties of 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one has a molecular weight of 423.56 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 25380195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).