7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C22H29N3O3S — CID 70203857

IUPAC7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESNC(CCCCCCOCCc1ccccn1)Cc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C22H29N3O3S/c23-17(15-16-9-10-19(26)20-21(16)29-22(27)25-20)7-3-1-2-6-13-28-14-11-18-8-4-5-12-24-18/h4-5,8-10,12,17,26H,1-3,6-7,11,13-15,23H2,(H,25,27)
InChIKeyQBXXBZPZFGSPLH-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.77
Rot. Bonds12

About 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 70203857) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID70203857
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESNC(CCCCCCOCCc1ccccn1)Cc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C22H29N3O3S/c23-17(15-16-9-10-19(26)20-21(16)29-22(27)25-20)7-3-1-2-6-13-28-14-11-18-8-4-5-12-24-18/h4-5,8-10,12,17,26H,1-3,6-7,11,13-15,23H2,(H,25,27)
InChIKeyQBXXBZPZFGSPLH-UHFFFAOYSA-N
XLogP3.77
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 19082237
2-[6-(6-pyridin-2-ylhexoxy)hexyl]pyridine
CID 57198665
7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
CID 142718191
6-(2-pyridin-2-ylethoxy)hexanoyl chloride
CID 15166942
7-(2-pyridin-2-ylethoxy)heptan-2-one
CID 23045048
N-propan-2-yl-5-(2-pyridin-2-ylethoxy)pentan-1-amine
CID 62455568
2-[3-(6-bromohexoxy)propyl]pyridine
CID 22161742
4-(2-pyridin-2-ylethoxy)-1-thiophen-2-ylbutan-1-one
CID 62030031
2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate
CID 143698448
[2-[3-(2-pyridin-2-ylethoxy)propoxy]phenyl]methanamine
CID 43254444
4-amino-5-pyridin-2-ylpentan-1-ol
CID 175131878
3-(2-pyridin-2-ylethoxy)propanal
CID 63039480

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 70203857) is 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is NC(CCCCCCOCCc1ccccn1)Cc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is QBXXBZPZFGSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c23-17(15-16-9-10-19(26)20-21(16)29-22(27)25-20)7-3-1-2-6-13-28-14-11-18-8-4-5-12-24-18/h4-5,8-10,12,17,26H,1-3,6-7,11,13-15,23H2,(H,25,27).
What are the key properties of 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 415.56 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-8-(2-pyridin-2-ylethoxy)octyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 70203857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).