5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C17H16FNO3S — CID 20890379

IUPAC5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(Cc2cccc(F)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16FNO3S/c1-12-9-17(20)19(11-13-5-4-6-14(18)10-13)15-7-2-3-8-16(15)23(12,21)22/h2-8,10,12H,9,11H2,1H3
InChIKeyGLJDSAKTQLHGOX-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.92
Rot. Bonds2

About 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 20890379) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID20890379
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(Cc2cccc(F)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16FNO3S/c1-12-9-17(20)19(11-13-5-4-6-14(18)10-13)15-7-2-3-8-16(15)23(12,21)22/h2-8,10,12H,9,11H2,1H3
InChIKeyGLJDSAKTQLHGOX-UHFFFAOYSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-(Dimethylamino)ethyl)-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one
CID 22107
GSK-3beta inhibitor 3
CID 155925848
Thiazesim Hydrochloride
CID 66263
1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
2-(4-(Methylsulfonyl)phenyl)-3-phenylthiazolidin-4-one
CID 10359484
3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)thiazolidin-4-one
CID 10405693
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 11071067
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293798
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-fluorophenyl)-2-phenylacetamide
CID 3235691
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5308102

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 20890379) is 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC1CC(=O)N(Cc2cccc(F)c2)c2ccccc2S1(=O)=O.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is GLJDSAKTQLHGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-12-9-17(20)19(11-13-5-4-6-14(18)10-13)15-7-2-3-8-16(15)23(12,21)22/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 333.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 20890379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).