(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one

C20H17FN2O2S2 — CID 2535034

IUPAC(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17FN2O2S2/c21-14-10-8-13(9-11-14)18(24)23-12-4-3-7-17(19(23)25)27-20-22-15-5-1-2-6-16(15)26-20/h1-2,5-6,8-11,17H,3-4,7,12H2/t17-/m0/s1
InChIKeyANAIHIOVNGBOIV-KRWDZBQOSA-N
MW400.50 g/mol
LogP4.75
Rot. Bonds3

About (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 2535034) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID2535034
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC Name(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17FN2O2S2/c21-14-10-8-13(9-11-14)18(24)23-12-4-3-7-17(19(23)25)27-20-22-15-5-1-2-6-16(15)26-20/h1-2,5-6,8-11,17H,3-4,7,12H2/t17-/m0/s1
InChIKeyANAIHIOVNGBOIV-KRWDZBQOSA-N
XLogP4.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31277464
(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
CID 2312369
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 2927301
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
CID 1371712
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 41184498
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one (CID 2535034) is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one is O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nc3ccccc3s2)C1=O.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is ANAIHIOVNGBOIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c21-14-10-8-13(9-11-14)18(24)23-12-4-3-7-17(19(23)25)27-20-22-15-5-1-2-6-16(15)26-20/h1-2,5-6,8-11,17H,3-4,7,12H2/t17-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one?
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 400.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 2535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).