4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol

C14H16N2O2S — CID 136889181

IUPAC4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
SMILESCNC1CCCc2sc(-c3ccc(O)c(O)c3)nc21
InChIInChI=1S/C14H16N2O2S/c1-15-9-3-2-4-12-13(9)16-14(19-12)8-5-6-10(17)11(18)7-8/h5-7,9,15,17-18H,2-4H2,1H3
InChIKeyYUOGUXXINFBKHM-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.82
Rot. Bonds2

About 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol

4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol (PubChem CID 136889181) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
PubChem CID136889181
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
SMILESCNC1CCCc2sc(-c3ccc(O)c(O)c3)nc21
InChIInChI=1S/C14H16N2O2S/c1-15-9-3-2-4-12-13(9)16-14(19-12)8-5-6-10(17)11(18)7-8/h5-7,9,15,17-18H,2-4H2,1H3
InChIKeyYUOGUXXINFBKHM-UHFFFAOYSA-N
XLogP2.82
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.82
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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Related Compounds

2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115568095
2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81440636
2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 114330900
N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975563
N-methyl-2-thieno[3,2-b]pyridin-6-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81146821
N-methyl-2-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107920897
2-(2,5-dimethylthiophen-3-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976025
2-(4-fluoro-2-methylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81278243
2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107539603
2-(1-benzofuran-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975514
N-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975493

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol (CID 136889181) is 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol is CNC1CCCc2sc(-c3ccc(O)c(O)c3)nc21.
What is the InChIKey of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol?
The InChIKey is YUOGUXXINFBKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-15-9-3-2-4-12-13(9)16-14(19-12)8-5-6-10(17)11(18)7-8/h5-7,9,15,17-18H,2-4H2,1H3.
What are the key properties of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol?
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol has a molecular weight of 276.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136889181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).