2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid

C13H12N2O4S — CID 104855773

IUPAC2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1
InChIInChI=1S/C13H12N2O4S/c16-11(9-2-1-5-19-9)15-13-14-8-4-3-7(12(17)18)6-10(8)20-13/h3-4,6,9H,1-2,5H2,(H,17,18)(H,14,15,16)/t9-/m0/s1
InChIKeyUKJPJCXNRZGANA-VIFPVBQESA-N
MW292.32 g/mol
LogP2.11
Rot. Bonds3

About 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid

2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 104855773) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID104855773
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1
InChIInChI=1S/C13H12N2O4S/c16-11(9-2-1-5-19-9)15-13-14-8-4-3-7(12(17)18)6-10(8)20-13/h3-4,6,9H,1-2,5H2,(H,17,18)(H,14,15,16)/t9-/m0/s1
InChIKeyUKJPJCXNRZGANA-VIFPVBQESA-N
XLogP2.11
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
(2R)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 734498
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 108740790
N-[2-(oxolane-2-carbonylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 175055623
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-(cyclopropylsulfonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348399

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 104855773) is 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1.
What is the InChIKey of 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UKJPJCXNRZGANA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-11(9-2-1-5-19-9)15-13-14-8-4-3-7(12(17)18)6-10(8)20-13/h3-4,6,9H,1-2,5H2,(H,17,18)(H,14,15,16)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 104855773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).