1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C12H9ClN2O3S — CID 168692019

IUPAC1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C12H9ClN2O3S/c13-7-2-1-3-8-10(7)14-12(19-8)15-5-6(11(17)18)4-9(15)16/h1-3,6H,4-5H2,(H,17,18)
InChIKeyULMMRRZZFFQDED-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.39
Rot. Bonds2

About 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168692019) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.73 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168692019
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.73 g/mol
Exact Mass296.00
IUPAC Name1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C12H9ClN2O3S/c13-7-2-1-3-8-10(7)14-12(19-8)15-5-6(11(17)18)4-9(15)16/h1-3,6H,4-5H2,(H,17,18)
InChIKeyULMMRRZZFFQDED-UHFFFAOYSA-N
XLogP2.39
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 71800365
(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
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 90606397
1-(2-chloro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691617
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
CID 71800371
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43982507
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
1-(4-fluoro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672319

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168692019) is 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2nc3c(Cl)cccc3s2)C1.
What is the InChIKey of 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ULMMRRZZFFQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-7-2-1-3-8-10(7)14-12(19-8)15-5-6(11(17)18)4-9(15)16/h1-3,6H,4-5H2,(H,17,18).
What are the key properties of 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 296.73 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168692019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).