2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol

C16H16N2OS — CID 68611652

IUPAC2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol
SMILESCN(CCO)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2OS/c1-18(10-11-19)13-8-6-12(7-9-13)16-17-14-4-2-3-5-15(14)20-16/h2-9,19H,10-11H2,1H3
InChIKeyKRQWHUMFVAIZLS-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol

2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol (PubChem CID 68611652) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol
PubChem CID68611652
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol
SMILESCN(CCO)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2OS/c1-18(10-11-19)13-8-6-12(7-9-13)16-17-14-4-2-3-5-15(14)20-16/h2-9,19H,10-11H2,1H3
InChIKeyKRQWHUMFVAIZLS-UHFFFAOYSA-N
XLogP3.39
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol (CID 68611652) is 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol is CN(CCO)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol?
The InChIKey is KRQWHUMFVAIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-18(10-11-19)13-8-6-12(7-9-13)16-17-14-4-2-3-5-15(14)20-16/h2-9,19H,10-11H2,1H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol?
2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol has a molecular weight of 284.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol is sourced from PubChem (CID 68611652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).