1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

C13H14N2O4S — CID 52903711

IUPAC1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCOc1ccc(OC)c2sc(N3CC(C(=O)O)C3)nc12
InChIInChI=1S/C13H14N2O4S/c1-18-8-3-4-9(19-2)11-10(8)14-13(20-11)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeySHCVATZDUCNYEU-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.83
Rot. Bonds4

About 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (PubChem CID 52903711) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
PubChem CID52903711
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCOc1ccc(OC)c2sc(N3CC(C(=O)O)C3)nc12
InChIInChI=1S/C13H14N2O4S/c1-18-8-3-4-9(19-2)11-10(8)14-13(20-11)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeySHCVATZDUCNYEU-UHFFFAOYSA-N
XLogP1.83
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 171705298
N-tert-butyl-1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 166606098
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603590
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 121081720
[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435704
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
N-cyclopentyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800294
[1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154580821
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 171326887

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (CID 52903711) is 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is COc1ccc(OC)c2sc(N3CC(C(=O)O)C3)nc12.
What is the InChIKey of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The InChIKey is SHCVATZDUCNYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-8-3-4-9(19-2)11-10(8)14-13(20-11)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 52903711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).