3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol

C16H14N2O2S — CID 43204576

IUPAC3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OCC2NCc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S/c19-10-5-6-11-13(9-20-14(11)7-10)17-8-16-18-12-3-1-2-4-15(12)21-16/h1-7,13,17,19H,8-9H2
InChIKeyUMDZULCSQLVRTJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.23
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol

3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 43204576) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID43204576
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OCC2NCc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S/c19-10-5-6-11-13(9-20-14(11)7-10)17-8-16-18-12-3-1-2-4-15(12)21-16/h1-7,13,17,19H,8-9H2
InChIKeyUMDZULCSQLVRTJ-UHFFFAOYSA-N
XLogP3.23
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol with MolForge

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Related Compounds

3-[(4,5-dimethylthiophen-2-yl)methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 65246507
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
3-(cyclobutylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43298363
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
3-[(4-hydroxycyclohexyl)methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 106126397
methyl 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]acetate
CID 43190825
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
CID 104632079
3-(2-ethyl-6-methylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 60924790
3-(4-chloroanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 43194315

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol (CID 43204576) is 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol is Oc1ccc2c(c1)OCC2NCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is UMDZULCSQLVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-10-5-6-11-13(9-20-14(11)7-10)17-8-16-18-12-3-1-2-4-15(12)21-16/h1-7,13,17,19H,8-9H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 298.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 43204576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).