1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C19H17FN2O3S2 — CID 121192253

IUPAC1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H17FN2O3S2/c20-15-4-2-1-3-14(15)18-7-8-22(9-10-27(18,24)25)19(23)13-5-6-16-17(11-13)26-12-21-16/h1-6,11-12,18H,7-10H2
InChIKeyDVBJIPGJOSWFSD-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.44
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 121192253) has the molecular formula C19H17FN2O3S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID121192253
Molecular FormulaC19H17FN2O3S2
Molecular Weight404.49 g/mol
Exact Mass404.07
IUPAC Name1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H17FN2O3S2/c20-15-4-2-1-3-14(15)18-7-8-22(9-10-27(18,24)25)19(23)13-5-6-16-17(11-13)26-12-21-16/h1-6,11-12,18H,7-10H2
InChIKeyDVBJIPGJOSWFSD-UHFFFAOYSA-N
XLogP3.44
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191329
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 121192226
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 121192253) is 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is DVBJIPGJOSWFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S2/c20-15-4-2-1-3-14(15)18-7-8-22(9-10-27(18,24)25)19(23)13-5-6-16-17(11-13)26-12-21-16/h1-6,11-12,18H,7-10H2.
What are the key properties of 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 404.49 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 121192253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).