3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol

C16H16N2O2S — CID 168597036

IUPAC3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N2O2S/c19-10-13(20)9-17-12-5-3-4-11(8-12)16-18-14-6-1-2-7-15(14)21-16/h1-8,13,17,19-20H,9-10H2
InChIKeyAZOMTSZCUXMXJO-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.73
Rot. Bonds5

About 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol

3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol (PubChem CID 168597036) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
PubChem CID168597036
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N2O2S/c19-10-13(20)9-17-12-5-3-4-11(8-12)16-18-14-6-1-2-7-15(14)21-16/h1-8,13,17,19-20H,9-10H2
InChIKeyAZOMTSZCUXMXJO-UHFFFAOYSA-N
XLogP2.73
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
CID 110826435
3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
CID 168639126
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
CID 134814587
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline
CID 90070811
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol (CID 168597036) is 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol is OCC(O)CNc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
The InChIKey is AZOMTSZCUXMXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-10-13(20)9-17-12-5-3-4-11(8-12)16-18-14-6-1-2-7-15(14)21-16/h1-8,13,17,19-20H,9-10H2.
What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol has a molecular weight of 300.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168597036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).