4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one

C19H22N2O3S — CID 11617407

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-15(23)13-8-9-14(22)16-17(13)25-18(24)21-16/h3-9,15,20,22-23H,10-11H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyGTTZQULJQRNNER-HNNXBMFYSA-N
MW358.46 g/mol
LogP2.94
Rot. Bonds6

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 11617407) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID11617407
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-15(23)13-8-9-14(22)16-17(13)25-18(24)21-16/h3-9,15,20,22-23H,10-11H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyGTTZQULJQRNNER-HNNXBMFYSA-N
XLogP2.94
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one (CID 11617407) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one is CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is GTTZQULJQRNNER-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-15(23)13-8-9-14(22)16-17(13)25-18(24)21-16/h3-9,15,20,22-23H,10-11H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11617407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).