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

C19H17ClN2OS2 — CID 7700605

IUPAC(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H17ClN2OS2/c20-14-8-9-16-15(12-14)21-19(24-16)25-17(13-6-2-1-3-7-13)18(23)22-10-4-5-11-22/h1-3,6-9,12,17H,4-5,10-11H2/t17-/m0/s1
InChIKeyVOILWIMAAOBYSB-KRWDZBQOSA-N
MW388.95 g/mol
LogP5.41
Rot. Bonds4

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

(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 7700605) has the molecular formula C19H17ClN2OS2 and a molecular weight of 388.95 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID7700605
Molecular FormulaC19H17ClN2OS2
Molecular Weight388.95 g/mol
Exact Mass388.05
IUPAC Name(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H17ClN2OS2/c20-14-8-9-16-15(12-14)21-19(24-16)25-17(13-6-2-1-3-7-13)18(23)22-10-4-5-11-22/h1-3,6-9,12,17H,4-5,10-11H2/t17-/m0/s1
InChIKeyVOILWIMAAOBYSB-KRWDZBQOSA-N
XLogP5.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.95
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7702372
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7372993
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16525767
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 60601392
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 10500759
1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24569710
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43031631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 7700605) is (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is O=C([C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is VOILWIMAAOBYSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClN2OS2/c20-14-8-9-16-15(12-14)21-19(24-16)25-17(13-6-2-1-3-7-13)18(23)22-10-4-5-11-22/h1-3,6-9,12,17H,4-5,10-11H2/t17-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 388.95 g/mol, XLogP of 5.41, 4 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]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7700605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).