[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C15H17ClN2O2S — CID 137345071

IUPAC[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C15H17ClN2O2S/c16-11-1-2-12-13(5-11)21-14(17-12)18-6-10-7-20-4-3-15(10,8-18)9-19/h1-2,5,10,19H,3-4,6-9H2/t10-,15-/m1/s1
InChIKeyXHQJRYRBCVUZMV-MEBBXXQBSA-N
MW324.83 g/mol
LogP2.78
Rot. Bonds2

About [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137345071) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137345071
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESOC[C@]12CCOC[C@H]1CN(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C15H17ClN2O2S/c16-11-1-2-12-13(5-11)21-14(17-12)18-6-10-7-20-4-3-15(10,8-18)9-19/h1-2,5,10,19H,3-4,6-9H2/t10-,15-/m1/s1
InChIKeyXHQJRYRBCVUZMV-MEBBXXQBSA-N
XLogP2.78
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 155980345
[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135099778
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915384
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one
CID 137338432
1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
CID 72879104
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 137343548
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648
2-(6-chloro-1,3-benzothiazol-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72847245

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137345071) is [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is OC[C@]12CCOC[C@H]1CN(c1nc3ccc(Cl)cc3s1)C2.
What is the InChIKey of [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is XHQJRYRBCVUZMV-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c16-11-1-2-12-13(5-11)21-14(17-12)18-6-10-7-20-4-3-15(10,8-18)9-19/h1-2,5,10,19H,3-4,6-9H2/t10-,15-/m1/s1.
What are the key properties of [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 324.83 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137345071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).