7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole

C21H22ClN3O4S2 — CID 54575536

IUPAC7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole
SMILESCS(=O)(=O)N1C[C@H]2C[C@H]1CN2CCOc1ccc(Oc2nc3cccc(Cl)c3s2)cc1
InChIInChI=1S/C21H22ClN3O4S2/c1-31(26,27)25-13-14-11-15(25)12-24(14)9-10-28-16-5-7-17(8-6-16)29-21-23-19-4-2-3-18(22)20(19)30-21/h2-8,14-15H,9-13H2,1H3/t14-,15+/m1/s1
InChIKeyHDVODTNQQOHZKL-CABCVRRESA-N
MW480.01 g/mol
LogP3.84
Rot. Bonds7

About 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole

7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole (PubChem CID 54575536) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole
PubChem CID54575536
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole
SMILESCS(=O)(=O)N1C[C@H]2C[C@H]1CN2CCOc1ccc(Oc2nc3cccc(Cl)c3s2)cc1
InChIInChI=1S/C21H22ClN3O4S2/c1-31(26,27)25-13-14-11-15(25)12-24(14)9-10-28-16-5-7-17(8-6-16)29-21-23-19-4-2-3-18(22)20(19)30-21/h2-8,14-15H,9-13H2,1H3/t14-,15+/m1/s1
InChIKeyHDVODTNQQOHZKL-CABCVRRESA-N
XLogP3.84
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole?
The IUPAC name of 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole (CID 54575536) is 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole is CS(=O)(=O)N1C[C@H]2C[C@H]1CN2CCOc1ccc(Oc2nc3cccc(Cl)c3s2)cc1.
What is the InChIKey of 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole?
The InChIKey is HDVODTNQQOHZKL-CABCVRRESA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-31(26,27)25-13-14-11-15(25)12-24(14)9-10-28-16-5-7-17(8-6-16)29-21-23-19-4-2-3-18(22)20(19)30-21/h2-8,14-15H,9-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole?
7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole has a molecular weight of 480.01 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 54575536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).