(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol

C17H18N2O3S — CID 122413466

IUPAC(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
SMILESCNc1ccc(-c2nc3ccc(OC[C@@H](O)CO)cc3s2)cc1
InChIInChI=1S/C17H18N2O3S/c1-18-12-4-2-11(3-5-12)17-19-15-7-6-14(8-16(15)23-17)22-10-13(21)9-20/h2-8,13,18,20-21H,9-10H2,1H3/t13-/m0/s1
InChIKeyBPXQHXFLTCQWAO-ZDUSSCGKSA-N
MW330.41 g/mol
LogP2.74
Rot. Bonds6

About (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol

(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol (PubChem CID 122413466) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
PubChem CID122413466
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
SMILESCNc1ccc(-c2nc3ccc(OC[C@@H](O)CO)cc3s2)cc1
InChIInChI=1S/C17H18N2O3S/c1-18-12-4-2-11(3-5-12)17-19-15-7-6-14(8-16(15)23-17)22-10-13(21)9-20/h2-8,13,18,20-21H,9-10H2,1H3/t13-/m0/s1
InChIKeyBPXQHXFLTCQWAO-ZDUSSCGKSA-N
XLogP2.74
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol with MolForge

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Related Compounds

1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropane-1,2-diol
CID 118642420
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 155583093
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol (CID 122413466) is (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol is CNc1ccc(-c2nc3ccc(OC[C@@H](O)CO)cc3s2)cc1.
What is the InChIKey of (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
The InChIKey is BPXQHXFLTCQWAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-18-12-4-2-11(3-5-12)17-19-15-7-6-14(8-16(15)23-17)22-10-13(21)9-20/h2-8,13,18,20-21H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol?
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol has a molecular weight of 330.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 122413466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).