(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone

C19H18N2OS2 — CID 7696703

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1nc2ccccc2s1)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H18N2OS2/c22-18(21-12-6-7-13-21)17(14-8-2-1-3-9-14)24-19-20-15-10-4-5-11-16(15)23-19/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1
InChIKeyVGEDMFLMHURCTE-KRWDZBQOSA-N
MW354.50 g/mol
LogP4.75
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 7696703) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID7696703
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1nc2ccccc2s1)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H18N2OS2/c22-18(21-12-6-7-13-21)17(14-8-2-1-3-9-14)24-19-20-15-10-4-5-11-16(15)23-19/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1
InChIKeyVGEDMFLMHURCTE-KRWDZBQOSA-N
XLogP4.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700605
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7702372
(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
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25379764
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334179
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone (CID 7696703) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone is O=C([C@@H](Sc1nc2ccccc2s1)c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is VGEDMFLMHURCTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2OS2/c22-18(21-12-6-7-13-21)17(14-8-2-1-3-9-14)24-19-20-15-10-4-5-11-16(15)23-19/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 354.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7696703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).