2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

C16H15N3O3S — CID 166402830

IUPAC2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1coc(C2CCCN2c2nc3ccc(C(=O)O)cc3s2)n1
InChIInChI=1S/C16H15N3O3S/c1-9-8-22-14(17-9)12-3-2-6-19(12)16-18-11-5-4-10(15(20)21)7-13(11)23-16/h4-5,7-8,12H,2-3,6H2,1H3,(H,20,21)
InChIKeyGLZUUHAKOWBVLZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.63
Rot. Bonds3

About 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166402830) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166402830
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1coc(C2CCCN2c2nc3ccc(C(=O)O)cc3s2)n1
InChIInChI=1S/C16H15N3O3S/c1-9-8-22-14(17-9)12-3-2-6-19(12)16-18-11-5-4-10(15(20)21)7-13(11)23-16/h4-5,7-8,12H,2-3,6H2,1H3,(H,20,21)
InChIKeyGLZUUHAKOWBVLZ-UHFFFAOYSA-N
XLogP3.63
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 175200683
2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56574432
1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724809
2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole
CID 68990612
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid
CID 82383424
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127638
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 166402830) is 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is Cc1coc(C2CCCN2c2nc3ccc(C(=O)O)cc3s2)n1.
What is the InChIKey of 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GLZUUHAKOWBVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-9-8-22-14(17-9)12-3-2-6-19(12)16-18-11-5-4-10(15(20)21)7-13(11)23-16/h4-5,7-8,12H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166402830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).