(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one

C23H23N3O3S — CID 92882611

IUPAC(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C([C@@H]1Sc2ccccc2N(CC(=O)N2CCc3ccccc32)C1=O)N1CCCC1
InChIInChI=1S/C23H23N3O3S/c27-20(25-14-11-16-7-1-2-8-17(16)25)15-26-18-9-3-4-10-19(18)30-21(23(26)29)22(28)24-12-5-6-13-24/h1-4,7-10,21H,5-6,11-15H2/t21-/m0/s1
InChIKeyPTYPCYPOZCDXGG-NRFANRHFSA-N
MW421.52 g/mol
LogP2.71
Rot. Bonds3

About (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one

(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 92882611) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID92882611
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C([C@@H]1Sc2ccccc2N(CC(=O)N2CCc3ccccc32)C1=O)N1CCCC1
InChIInChI=1S/C23H23N3O3S/c27-20(25-14-11-16-7-1-2-8-17(16)25)15-26-18-9-3-4-10-19(18)30-21(23(26)29)22(28)24-12-5-6-13-24/h1-4,7-10,21H,5-6,11-15H2/t21-/m0/s1
InChIKeyPTYPCYPOZCDXGG-NRFANRHFSA-N
XLogP2.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92882977
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 46387850
N-[(2-chlorophenyl)methyl]-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882583
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 92882743
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 46387870
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 3229393

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 92882611) is (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one is O=C([C@@H]1Sc2ccccc2N(CC(=O)N2CCc3ccccc32)C1=O)N1CCCC1.
What is the InChIKey of (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is PTYPCYPOZCDXGG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-20(25-14-11-16-7-1-2-8-17(16)25)15-26-18-9-3-4-10-19(18)30-21(23(26)29)22(28)24-12-5-6-13-24/h1-4,7-10,21H,5-6,11-15H2/t21-/m0/s1.
What are the key properties of (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 421.52 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 92882611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).