4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one

C25H32N2O4S — CID 69318497

IUPAC4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one
SMILESO=C(CNCCCCCCOCCCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C25H32N2O4S/c28-21-14-13-20(24-23(21)27-25(30)32-24)22(29)18-26-15-7-1-2-8-16-31-17-9-6-12-19-10-4-3-5-11-19/h3-5,10-11,13-14,26,28H,1-2,6-9,12,15-18H2,(H,27,30)
InChIKeySILWFIUYYGTCJI-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.67
Rot. Bonds15

About 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one (PubChem CID 69318497) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one
PubChem CID69318497
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one
SMILESO=C(CNCCCCCCOCCCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C25H32N2O4S/c28-21-14-13-20(24-23(21)27-25(30)32-24)22(29)18-26-15-7-1-2-8-16-31-17-9-6-12-19-10-4-3-5-11-19/h3-5,10-11,13-14,26,28H,1-2,6-9,12,15-18H2,(H,27,30)
InChIKeySILWFIUYYGTCJI-UHFFFAOYSA-N
XLogP4.67
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one (CID 69318497) is 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one is O=C(CNCCCCCCOCCCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is SILWFIUYYGTCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c28-21-14-13-20(24-23(21)27-25(30)32-24)22(29)18-26-15-7-1-2-8-16-31-17-9-6-12-19-10-4-3-5-11-19/h3-5,10-11,13-14,26,28H,1-2,6-9,12,15-18H2,(H,27,30).
What are the key properties of 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 456.61 g/mol, XLogP of 4.67, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[6-(4-phenylbutoxy)hexylamino]acetyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).