[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

C19H17ClFN3O4S3 — CID 90606714

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H17ClFN3O4S3/c20-16-5-6-17(30-16)31(26,27)24-7-1-2-14(24)18(25)28-12-9-23(10-12)19-22-13-4-3-11(21)8-15(13)29-19/h3-6,8,12,14H,1-2,7,9-10H2
InChIKeyITBKFNOUUKMTPY-UHFFFAOYSA-N
MW502.01 g/mol
LogP3.74
Rot. Bonds5

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 90606714) has the molecular formula C19H17ClFN3O4S3 and a molecular weight of 502.01 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID90606714
Molecular FormulaC19H17ClFN3O4S3
Molecular Weight502.01 g/mol
Exact Mass501.01
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H17ClFN3O4S3/c20-16-5-6-17(30-16)31(26,27)24-7-1-2-14(24)18(25)28-12-9-23(10-12)19-22-13-4-3-11(21)8-15(13)29-19/h3-6,8,12,14H,1-2,7,9-10H2
InChIKeyITBKFNOUUKMTPY-UHFFFAOYSA-N
XLogP3.74
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 90606714) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ITBKFNOUUKMTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S3/c20-16-5-6-17(30-16)31(26,27)24-7-1-2-14(24)18(25)28-12-9-23(10-12)19-22-13-4-3-11(21)8-15(13)29-19/h3-6,8,12,14H,1-2,7,9-10H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 502.01 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90606714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).