3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol

C15H14N2OS — CID 28665440

IUPAC3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
SMILESOc1cccc(CNCc2nc3ccccc3s2)c1
InChIInChI=1S/C15H14N2OS/c18-12-5-3-4-11(8-12)9-16-10-15-17-13-6-1-2-7-14(13)19-15/h1-8,16,18H,9-10H2
InChIKeyTXAYGSUSELWCPI-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.29
Rot. Bonds4

About 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol

3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol (PubChem CID 28665440) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
PubChem CID28665440
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
SMILESOc1cccc(CNCc2nc3ccccc3s2)c1
InChIInChI=1S/C15H14N2OS/c18-12-5-3-4-11(8-12)9-16-10-15-17-13-6-1-2-7-14(13)19-15/h1-8,16,18H,9-10H2
InChIKeyTXAYGSUSELWCPI-UHFFFAOYSA-N
XLogP3.29
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 28781462
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-yl)methanamine
CID 28665164
3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43204576
1-(1-benzofuran-2-yl)-N-(1,3-benzothiazol-2-ylmethyl)methanamine
CID 28665559
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol?
The IUPAC name of 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol (CID 28665440) is 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol?
The canonical SMILES for 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol is Oc1cccc(CNCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol?
The InChIKey is TXAYGSUSELWCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c18-12-5-3-4-11(8-12)9-16-10-15-17-13-6-1-2-7-14(13)19-15/h1-8,16,18H,9-10H2.
What are the key properties of 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol?
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol has a molecular weight of 270.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 28665440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).