1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

C13H14N2O2S — CID 52903709

IUPAC1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCc1ccc2sc(N3CC(C(=O)O)C3)nc2c1C
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-10-11(8(7)2)14-13(18-10)15-5-9(6-15)12(16)17/h3-4,9H,5-6H2,1-2H3,(H,16,17)
InChIKeyYUGOOPMECUVLRF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.43
Rot. Bonds2

About 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (PubChem CID 52903709) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
PubChem CID52903709
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCc1ccc2sc(N3CC(C(=O)O)C3)nc2c1C
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-10-11(8(7)2)14-13(18-10)15-5-9(6-15)12(16)17/h3-4,9H,5-6H2,1-2H3,(H,16,17)
InChIKeyYUGOOPMECUVLRF-UHFFFAOYSA-N
XLogP2.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 146078030
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
N-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
CID 171328526
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
CID 155981539
1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982791
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
CID 16941475

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (CID 52903709) is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is Cc1ccc2sc(N3CC(C(=O)O)C3)nc2c1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The InChIKey is YUGOOPMECUVLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-3-4-10-11(8(7)2)14-13(18-10)15-5-9(6-15)12(16)17/h3-4,9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 52903709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).