2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole

C11H12N2S2 — CID 71637241

IUPAC2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
SMILESc1ccc2sc(S[C@@H]3CCNC3)nc2c1
InChIInChI=1S/C11H12N2S2/c1-2-4-10-9(3-1)13-11(15-10)14-8-5-6-12-7-8/h1-4,8,12H,5-7H2/t8-/m1/s1
InChIKeyRMPSONBXKRRYFM-MRVPVSSYSA-N
MW236.36 g/mol
LogP2.75
Rot. Bonds2

About 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole

2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 71637241) has the molecular formula C11H12N2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID71637241
Molecular FormulaC11H12N2S2
Molecular Weight236.36 g/mol
Exact Mass236.04
IUPAC Name2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
SMILESc1ccc2sc(S[C@@H]3CCNC3)nc2c1
InChIInChI=1S/C11H12N2S2/c1-2-4-10-9(3-1)13-11(15-10)14-8-5-6-12-7-8/h1-4,8,12H,5-7H2/t8-/m1/s1
InChIKeyRMPSONBXKRRYFM-MRVPVSSYSA-N
XLogP2.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
CID 118868834
5-chloro-2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538622
2-chloro-3-[(3R)-pyrrolidin-3-yl]sulfanylquinoxaline
CID 71639811
2-(2-piperidin-3-ylethylsulfanyl)-1,3-benzothiazole
CID 62358217
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
3-phenylsulfanylpyrrolidine
CID 18337182
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 166597444
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole (CID 71637241) is 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole is c1ccc2sc(S[C@@H]3CCNC3)nc2c1.
What is the InChIKey of 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is RMPSONBXKRRYFM-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12N2S2/c1-2-4-10-9(3-1)13-11(15-10)14-8-5-6-12-7-8/h1-4,8,12H,5-7H2/t8-/m1/s1.
What are the key properties of 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole?
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 236.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 71637241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).