1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium

C18H21N2OS+ — CID 34760714

IUPAC1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium
SMILESC[NH+](Cc1nc2ccccc2s1)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C18H20N2OS/c1-20(12-15(21)11-14-7-3-2-4-8-14)13-18-19-16-9-5-6-10-17(16)22-18/h2-10,15,21H,11-13H2,1H3/p+1/t15-/m1/s1
InChIKeyIPMURAOMTDBMON-OAHLLOKOSA-O
MW313.45 g/mol
LogP1.91
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium (PubChem CID 34760714) has the molecular formula C18H21N2OS+ and a molecular weight of 313.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium
PubChem CID34760714
Molecular FormulaC18H21N2OS+
Molecular Weight313.45 g/mol
Exact Mass313.14
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium
SMILESC[NH+](Cc1nc2ccccc2s1)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C18H20N2OS/c1-20(12-15(21)11-14-7-3-2-4-8-14)13-18-19-16-9-5-6-10-17(16)22-18/h2-10,15,21H,11-13H2,1H3/p+1/t15-/m1/s1
InChIKeyIPMURAOMTDBMON-OAHLLOKOSA-O
XLogP1.91
TPSA37.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium (CID 34760714) is 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium is C[NH+](Cc1nc2ccccc2s1)C[C@H](O)Cc1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium?
The InChIKey is IPMURAOMTDBMON-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H20N2OS/c1-20(12-15(21)11-14-7-3-2-4-8-14)13-18-19-16-9-5-6-10-17(16)22-18/h2-10,15,21H,11-13H2,1H3/p+1/t15-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium has a molecular weight of 313.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium is sourced from PubChem (CID 34760714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).