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

C19H17ClN2OS2 — CID 90629795

IUPAC1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H17ClN2OS2/c20-14-6-2-1-5-13(14)16-9-10-22(11-12-24-16)19(23)18-21-15-7-3-4-8-17(15)25-18/h1-8,16H,9-12H2
InChIKeyFLNFVWUIMSIDGB-UHFFFAOYSA-N
MW388.95 g/mol
LogP5.27
Rot. Bonds2

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

1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90629795) has the molecular formula C19H17ClN2OS2 and a molecular weight of 388.95 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90629795
Molecular FormulaC19H17ClN2OS2
Molecular Weight388.95 g/mol
Exact Mass388.05
IUPAC Name1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H17ClN2OS2/c20-14-6-2-1-5-13(14)16-9-10-22(11-12-24-16)19(23)18-21-15-7-3-4-8-17(15)25-18/h1-8,16H,9-12H2
InChIKeyFLNFVWUIMSIDGB-UHFFFAOYSA-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

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
CID 90629831
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 99878683
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90629795) is 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(c1nc2ccccc2s1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is FLNFVWUIMSIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS2/c20-14-6-2-1-5-13(14)16-9-10-22(11-12-24-16)19(23)18-21-15-7-3-4-8-17(15)25-18/h1-8,16H,9-12H2.
What are the key properties of 1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
1,3-benzothiazol-2-yl-[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-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90629795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).