2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol

C16H16N4O2S — CID 164610741

IUPAC2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(OCCO)ccn1
InChIInChI=1S/C16H16N4O2S/c1-11(14-10-12(6-7-17-14)22-9-8-21)19-20-16-18-13-4-2-3-5-15(13)23-16/h2-7,10,21H,8-9H2,1H3,(H,18,20)/b19-11+
InChIKeyODVZVWKRGMWCIG-YBFXNURJSA-N
MW328.40 g/mol
LogP2.90
Rot. Bonds6

About 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol

2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol (PubChem CID 164610741) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol
PubChem CID164610741
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(OCCO)ccn1
InChIInChI=1S/C16H16N4O2S/c1-11(14-10-12(6-7-17-14)22-9-8-21)19-20-16-18-13-4-2-3-5-15(13)23-16/h2-7,10,21H,8-9H2,1H3,(H,18,20)/b19-11+
InChIKeyODVZVWKRGMWCIG-YBFXNURJSA-N
XLogP2.90
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol (CID 164610741) is 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol is C/C(=N\Nc1nc2ccccc2s1)c1cc(OCCO)ccn1.
What is the InChIKey of 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol?
The InChIKey is ODVZVWKRGMWCIG-YBFXNURJSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11(14-10-12(6-7-17-14)22-9-8-21)19-20-16-18-13-4-2-3-5-15(13)23-16/h2-7,10,21H,8-9H2,1H3,(H,18,20)/b19-11+.
What are the key properties of 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol?
2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol has a molecular weight of 328.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]ethanol is sourced from PubChem (CID 164610741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).