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

C20H20ClN3O3S2 — CID 67207416

IUPAC5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
SMILESCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-29(25,26)24-12-15-9-16(24)11-23(15)10-13-2-5-17(6-3-13)27-20-22-18-8-14(21)4-7-19(18)28-20/h2-8,15-16H,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyZGZFNPXELUQXBF-HOTGVXAUSA-N
MW449.99 g/mol
LogP3.96
Rot. Bonds5

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

5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole (PubChem CID 67207416) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
PubChem CID67207416
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
SMILESCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-29(25,26)24-12-15-9-16(24)11-23(15)10-13-2-5-17(6-3-13)27-20-22-18-8-14(21)4-7-19(18)28-20/h2-8,15-16H,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyZGZFNPXELUQXBF-HOTGVXAUSA-N
XLogP3.96
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole (CID 67207416) is 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole is CS(=O)(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole?
The InChIKey is ZGZFNPXELUQXBF-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-29(25,26)24-12-15-9-16(24)11-23(15)10-13-2-5-17(6-3-13)27-20-22-18-8-14(21)4-7-19(18)28-20/h2-8,15-16H,9-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole?
5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole has a molecular weight of 449.99 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 67207416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).