[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate

C17H12N4O2S2 — CID 71796047

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1ccc2nsnc2c1
InChIInChI=1S/C17H12N4O2S2/c22-16(10-5-6-12-14(7-10)20-25-19-12)23-11-8-21(9-11)17-18-13-3-1-2-4-15(13)24-17/h1-7,11H,8-9H2
InChIKeyPKRJNPDUPJTGHH-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.35
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate (PubChem CID 71796047) has the molecular formula C17H12N4O2S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
PubChem CID71796047
Molecular FormulaC17H12N4O2S2
Molecular Weight368.44 g/mol
Exact Mass368.04
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1ccc2nsnc2c1
InChIInChI=1S/C17H12N4O2S2/c22-16(10-5-6-12-14(7-10)20-25-19-12)23-11-8-21(9-11)17-18-13-3-1-2-4-15(13)24-17/h1-7,11H,8-9H2
InChIKeyPKRJNPDUPJTGHH-UHFFFAOYSA-N
XLogP3.35
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606884
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-bromobenzoate
CID 90606572
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate (CID 71796047) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate is O=C(OC1CN(c2nc3ccccc3s2)C1)c1ccc2nsnc2c1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is PKRJNPDUPJTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S2/c22-16(10-5-6-12-14(7-10)20-25-19-12)23-11-8-21(9-11)17-18-13-3-1-2-4-15(13)24-17/h1-7,11H,8-9H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 71796047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).