1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

C14H16N2O2S — CID 52903693

IUPAC1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCC(C)c1ccc2nc(N3CC(C(=O)O)C3)sc2c1
InChIInChI=1S/C14H16N2O2S/c1-8(2)9-3-4-11-12(5-9)19-14(15-11)16-6-10(7-16)13(17)18/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)
InChIKeyVINKZCHBJSPOPJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.94
Rot. Bonds3

About 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (PubChem CID 52903693) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
PubChem CID52903693
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCC(C)c1ccc2nc(N3CC(C(=O)O)C3)sc2c1
InChIInChI=1S/C14H16N2O2S/c1-8(2)9-3-4-11-12(5-9)19-14(15-11)16-6-10(7-16)13(17)18/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)
InChIKeyVINKZCHBJSPOPJ-UHFFFAOYSA-N
XLogP2.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 90604239
N-(3,4-dichlorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128234
N-(1-adamantyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128303
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide
CID 121128178
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116715

Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (CID 52903693) is 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is CC(C)c1ccc2nc(N3CC(C(=O)O)C3)sc2c1.
What is the InChIKey of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The InChIKey is VINKZCHBJSPOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8(2)9-3-4-11-12(5-9)19-14(15-11)16-6-10(7-16)13(17)18/h3-5,8,10H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 52903693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).