[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate

C19H17ClN2O4S2 — CID 71800371

IUPAC[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OC1CN(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C19H17ClN2O4S2/c20-15-7-4-8-16-18(15)21-19(27-16)22-11-13(12-22)26-17(23)9-10-28(24,25)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKeyAQCLZOKIRYDTOI-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.55
Rot. Bonds6

About [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate

[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate (PubChem CID 71800371) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
PubChem CID71800371
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OC1CN(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C19H17ClN2O4S2/c20-15-7-4-8-16-18(15)21-19(27-16)22-11-13(12-22)26-17(23)9-10-28(24,25)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKeyAQCLZOKIRYDTOI-UHFFFAOYSA-N
XLogP3.55
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate (CID 71800371) is [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OC1CN(c2nc3c(Cl)cccc3s2)C1.
What is the InChIKey of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
The InChIKey is AQCLZOKIRYDTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c20-15-7-4-8-16-18(15)21-19(27-16)22-11-13(12-22)26-17(23)9-10-28(24,25)14-5-2-1-3-6-14/h1-8,13H,9-12H2.
What are the key properties of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate has a molecular weight of 436.94 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 71800371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).