1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C12H10N2O4S — CID 168692377

IUPAC1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2nc3ccc(O)cc3s2)C1
InChIInChI=1S/C12H10N2O4S/c15-7-1-2-8-9(4-7)19-12(13-8)14-5-6(11(17)18)3-10(14)16/h1-2,4,6,15H,3,5H2,(H,17,18)
InChIKeyOEWSEOIOYDVMRF-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.44
Rot. Bonds2

About 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168692377) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168692377
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2nc3ccc(O)cc3s2)C1
InChIInChI=1S/C12H10N2O4S/c15-7-1-2-8-9(4-7)19-12(13-8)14-5-6(11(17)18)3-10(14)16/h1-2,4,6,15H,3,5H2,(H,17,18)
InChIKeyOEWSEOIOYDVMRF-UHFFFAOYSA-N
XLogP1.44
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate
CID 154820351
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 154822246
1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one
CID 155502697
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 154566228

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168692377) is 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2nc3ccc(O)cc3s2)C1.
What is the InChIKey of 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OEWSEOIOYDVMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-7-1-2-8-9(4-7)19-12(13-8)14-5-6(11(17)18)3-10(14)16/h1-2,4,6,15H,3,5H2,(H,17,18).
What are the key properties of 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168692377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).