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

C19H17ClN2OS2 — CID 99903888

IUPAC1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C19H17ClN2OS2/c20-15-4-2-1-3-14(15)17-7-8-22(9-10-24-17)19(23)13-5-6-16-18(11-13)25-12-21-16/h1-6,11-12,17H,7-10H2/t17-/m0/s1
InChIKeyZRLWGPJLFOVWIV-KRWDZBQOSA-N
MW388.95 g/mol
LogP5.27
Rot. Bonds2

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

1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 99903888) has the molecular formula C19H17ClN2OS2 and a molecular weight of 388.95 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID99903888
Molecular FormulaC19H17ClN2OS2
Molecular Weight388.95 g/mol
Exact Mass388.05
IUPAC Name1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C19H17ClN2OS2/c20-15-4-2-1-3-14(15)17-7-8-22(9-10-24-17)19(23)13-5-6-16-18(11-13)25-12-21-16/h1-6,11-12,17H,7-10H2/t17-/m0/s1
InChIKeyZRLWGPJLFOVWIV-KRWDZBQOSA-N
XLogP5.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.95
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90629795
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (CID 99903888) is 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ZRLWGPJLFOVWIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClN2OS2/c20-15-4-2-1-3-14(15)17-7-8-22(9-10-24-17)19(23)13-5-6-16-18(11-13)25-12-21-16/h1-6,11-12,17H,7-10H2/t17-/m0/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 388.95 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99903888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).