2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole

C20H23N2O2S+ — CID 8832764

IUPAC2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-23-14-9-10-18(24-2)15(12-14)17-7-5-11-22(17)13-20-21-16-6-3-4-8-19(16)25-20/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/p+1/t17-/m0/s1
InChIKeyOZFUVGPOMNGTBG-KRWDZBQOSA-O
MW355.48 g/mol
LogP3.23
Rot. Bonds5

About 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole (PubChem CID 8832764) has the molecular formula C20H23N2O2S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
PubChem CID8832764
Molecular FormulaC20H23N2O2S+
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-23-14-9-10-18(24-2)15(12-14)17-7-5-11-22(17)13-20-21-16-6-3-4-8-19(16)25-20/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/p+1/t17-/m0/s1
InChIKeyOZFUVGPOMNGTBG-KRWDZBQOSA-O
XLogP3.23
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 9467266
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751237
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide
CID 33078927
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
CID 8786425
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole (CID 8832764) is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole is COc1ccc(OC)c([C@@H]2CCC[NH+]2Cc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is OZFUVGPOMNGTBG-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H22N2O2S/c1-23-14-9-10-18(24-2)15(12-14)17-7-5-11-22(17)13-20-21-16-6-3-4-8-19(16)25-20/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 355.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 8832764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).