(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol

C17H18N2O2S — CID 912231

IUPAC(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
SMILESC/N=c1\sc2ccccc2n1C[C@@H](O)COc1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-18-17-19(15-9-5-6-10-16(15)22-17)11-13(20)12-21-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/b18-17-/t13-/m1/s1
InChIKeyJUXWZYZYZPAEDB-XAGMJWQQSA-N
MW314.41 g/mol
LogP2.67
Rot. Bonds5

About (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol

(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol (PubChem CID 912231) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
PubChem CID912231
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
SMILESC/N=c1\sc2ccccc2n1C[C@@H](O)COc1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-18-17-19(15-9-5-6-10-16(15)22-17)11-13(20)12-21-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/b18-17-/t13-/m1/s1
InChIKeyJUXWZYZYZPAEDB-XAGMJWQQSA-N
XLogP2.67
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol (CID 912231) is (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol is C/N=c1\sc2ccccc2n1C[C@@H](O)COc1ccccc1.
What is the InChIKey of (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The InChIKey is JUXWZYZYZPAEDB-XAGMJWQQSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-18-17-19(15-9-5-6-10-16(15)22-17)11-13(20)12-21-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/b18-17-/t13-/m1/s1.
What are the key properties of (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol has a molecular weight of 314.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 912231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).