4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol

C16H16N2O2S — CID 61071724

IUPAC4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
SMILESCc1ccc2sc(C(N)Cc3ccc(O)c(O)c3)nc2c1
InChIInChI=1S/C16H16N2O2S/c1-9-2-5-15-12(6-9)18-16(21-15)11(17)7-10-3-4-13(19)14(20)8-10/h2-6,8,11,19-20H,7,17H2,1H3
InChIKeyLYSFMVVYOIBNGF-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.26
Rot. Bonds3

About 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol

4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol (PubChem CID 61071724) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
PubChem CID61071724
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
SMILESCc1ccc2sc(C(N)Cc3ccc(O)c(O)c3)nc2c1
InChIInChI=1S/C16H16N2O2S/c1-9-2-5-15-12(6-9)18-16(21-15)11(17)7-10-3-4-13(19)14(20)8-10/h2-6,8,11,19-20H,7,17H2,1H3
InChIKeyLYSFMVVYOIBNGF-UHFFFAOYSA-N
XLogP3.26
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol (CID 61071724) is 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol is Cc1ccc2sc(C(N)Cc3ccc(O)c(O)c3)nc2c1.
What is the InChIKey of 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
The InChIKey is LYSFMVVYOIBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-2-5-15-12(6-9)18-16(21-15)11(17)7-10-3-4-13(19)14(20)8-10/h2-6,8,11,19-20H,7,17H2,1H3.
What are the key properties of 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol has a molecular weight of 300.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 61071724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).