4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol

C15H14N2O2S — CID 28665229

IUPAC4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C15H14N2O2S/c18-11-6-5-10(13(19)7-11)8-16-9-15-17-12-3-1-2-4-14(12)20-15/h1-7,16,18-19H,8-9H2
InChIKeyDNWAOBAZKDDPIS-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.00
Rot. Bonds4

About 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol

4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol (PubChem CID 28665229) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
PubChem CID28665229
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C15H14N2O2S/c18-11-6-5-10(13(19)7-11)8-16-9-15-17-12-3-1-2-4-14(12)20-15/h1-7,16,18-19H,8-9H2
InChIKeyDNWAOBAZKDDPIS-UHFFFAOYSA-N
XLogP3.00
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
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
1-(1-benzofuran-2-yl)-N-(1,3-benzothiazol-2-ylmethyl)methanamine
CID 28665559
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol (CID 28665229) is 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCc2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol?
The InChIKey is DNWAOBAZKDDPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-11-6-5-10(13(19)7-11)8-16-9-15-17-12-3-1-2-4-14(12)20-15/h1-7,16,18-19H,8-9H2.
What are the key properties of 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol?
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol has a molecular weight of 286.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 28665229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).