4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid

C17H18N2O5S — CID 120528243

IUPAC4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid
SMILESO=C1CCC2(C(=O)N3CCC(O)(C(=O)O)CC3)Sc3ccccc3N12
InChIInChI=1S/C17H18N2O5S/c20-13-5-6-17(19(13)11-3-1-2-4-12(11)25-17)14(21)18-9-7-16(24,8-10-18)15(22)23/h1-4,24H,5-10H2,(H,22,23)
InChIKeyKNOVSUWFYMUHFP-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.05
Rot. Bonds2

About 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid

4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid (PubChem CID 120528243) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid
PubChem CID120528243
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid
SMILESO=C1CCC2(C(=O)N3CCC(O)(C(=O)O)CC3)Sc3ccccc3N12
InChIInChI=1S/C17H18N2O5S/c20-13-5-6-17(19(13)11-3-1-2-4-12(11)25-17)14(21)18-9-7-16(24,8-10-18)15(22)23/h1-4,24H,5-10H2,(H,22,23)
InChIKeyKNOVSUWFYMUHFP-UHFFFAOYSA-N
XLogP1.05
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 27698924
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 56684905
(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52539866
7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
CID 120524064
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724
(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52556486
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid (CID 120528243) is 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid is O=C1CCC2(C(=O)N3CCC(O)(C(=O)O)CC3)Sc3ccccc3N12.
What is the InChIKey of 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is KNOVSUWFYMUHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-13-5-6-17(19(13)11-3-1-2-4-12(11)25-17)14(21)18-9-7-16(24,8-10-18)15(22)23/h1-4,24H,5-10H2,(H,22,23).
What are the key properties of 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid?
4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 120528243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).