5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H18N2O4S — CID 107703741

IUPAC5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)C(=O)N(CCCCCCO)S2(=O)=O
InChIInChI=1S/C13H18N2O4S/c14-10-5-6-12-11(9-10)13(17)15(20(12,18)19)7-3-1-2-4-8-16/h5-6,9,16H,1-4,7-8,14H2
InChIKeyLNUGNXZGRYQMNZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.97
Rot. Bonds6

About 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 107703741) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID107703741
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)C(=O)N(CCCCCCO)S2(=O)=O
InChIInChI=1S/C13H18N2O4S/c14-10-5-6-12-11(9-10)13(17)15(20(12,18)19)7-3-1-2-4-8-16/h5-6,9,16H,1-4,7-8,14H2
InChIKeyLNUGNXZGRYQMNZ-UHFFFAOYSA-N
XLogP0.97
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093277
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553
5-amino-2-(2-ethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62387649
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
5-amino-2-[(E)-but-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 107900543
5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
CID 19023449
6-amino-2-[2-(2-hydroxyethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 55067799
5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 62388996
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093276
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 107703741) is 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one is Nc1ccc2c(c1)C(=O)N(CCCCCCO)S2(=O)=O.
What is the InChIKey of 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is LNUGNXZGRYQMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-10-5-6-12-11(9-10)13(17)15(20(12,18)19)7-3-1-2-4-8-16/h5-6,9,16H,1-4,7-8,14H2.
What are the key properties of 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 298.36 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 107703741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).