(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C14H15ClN2OS2 — CID 7795906

IUPAC(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCCC1
InChIInChI=1S/C14H15ClN2OS2/c1-9(13(18)17-6-2-3-7-17)19-14-16-11-8-10(15)4-5-12(11)20-14/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyHSWYJDKNAPOHCT-VIFPVBQESA-N
MW326.87 g/mol
LogP4.05
Rot. Bonds3

About (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7795906) has the molecular formula C14H15ClN2OS2 and a molecular weight of 326.87 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7795906
Molecular FormulaC14H15ClN2OS2
Molecular Weight326.87 g/mol
Exact Mass326.03
IUPAC Name(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCCC1
InChIInChI=1S/C14H15ClN2OS2/c1-9(13(18)17-6-2-3-7-17)19-14-16-11-8-10(15)4-5-12(11)20-14/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyHSWYJDKNAPOHCT-VIFPVBQESA-N
XLogP4.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 7795906) is (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HSWYJDKNAPOHCT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN2OS2/c1-9(13(18)17-6-2-3-7-17)19-14-16-11-8-10(15)4-5-12(11)20-14/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 326.87 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7795906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).