7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C19H24N2O3S — CID 67867624

IUPAC7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(CCCCCCC(N)c2ccc(O)c3[nH]c(=O)sc23)o1
InChIInChI=1S/C19H24N2O3S/c1-12-8-9-13(24-12)6-4-2-3-5-7-15(20)14-10-11-16(22)17-18(14)25-19(23)21-17/h8-11,15,22H,2-7,20H2,1H3,(H,21,23)
InChIKeyHWQOFUPYKTXYJF-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.39
Rot. Bonds8

About 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67867624) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67867624
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(CCCCCCC(N)c2ccc(O)c3[nH]c(=O)sc23)o1
InChIInChI=1S/C19H24N2O3S/c1-12-8-9-13(24-12)6-4-2-3-5-7-15(20)14-10-11-16(22)17-18(14)25-19(23)21-17/h8-11,15,22H,2-7,20H2,1H3,(H,21,23)
InChIKeyHWQOFUPYKTXYJF-UHFFFAOYSA-N
XLogP4.39
TPSA92.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[2-[3-[2-(1-benzofuran-2-yl)ethoxy]propylsulfonyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 44338784
[7-[2-[5-(5-methylfuran-2-yl)pentylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
CID 67715591
[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
CID 70203199
4-hydroxy-7-[2-[6-(5-methylfuran-2-yl)hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 44210369
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 19082145
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-5-(5-methylfuran-2-yl)pentanamide
CID 19082170
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-phenoxyhexanamide
CID 19082313
7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67867363
7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67910985
7-Acetyl-4-(benzyloxy)-1,3-benzothiazol-2(3H)-one
CID 69321983
7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 70203690
7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 143732248

Frequently Asked Questions

What is the IUPAC name of 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67867624) is 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is Cc1ccc(CCCCCCC(N)c2ccc(O)c3[nH]c(=O)sc23)o1.
What is the InChIKey of 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is HWQOFUPYKTXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-12-8-9-13(24-12)6-4-2-3-5-7-15(20)14-10-11-16(22)17-18(14)25-19(23)21-17/h8-11,15,22H,2-7,20H2,1H3,(H,21,23).
What are the key properties of 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 360.48 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67867624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).