7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one

C28H26N2O5S — CID 122195316

IUPAC7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESCCOc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C28H26N2O5S/c1-2-33-19-10-11-21-26(16-19)36-28(30-21)29-12-6-7-13-34-20-14-22(31)27-23(32)17-24(35-25(27)15-20)18-8-4-3-5-9-18/h3-5,8-11,14-17,31H,2,6-7,12-13H2,1H3,(H,29,30)
InChIKeyGFEFEHXJNMIHBR-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.45
Rot. Bonds10

About 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one

7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (PubChem CID 122195316) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
PubChem CID122195316
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESCCOc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C28H26N2O5S/c1-2-33-19-10-11-21-26(16-19)36-28(30-21)29-12-6-7-13-34-20-14-22(31)27-23(32)17-24(35-25(27)15-20)18-8-4-3-5-9-18/h3-5,8-11,14-17,31H,2,6-7,12-13H2,1H3,(H,29,30)
InChIKeyGFEFEHXJNMIHBR-UHFFFAOYSA-N
XLogP6.45
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (CID 122195316) is 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is CCOc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is GFEFEHXJNMIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-2-33-19-10-11-21-26(16-19)36-28(30-21)29-12-6-7-13-34-20-14-22(31)27-23(32)17-24(35-25(27)15-20)18-8-4-3-5-9-18/h3-5,8-11,14-17,31H,2,6-7,12-13H2,1H3,(H,29,30).
What are the key properties of 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 502.59 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 122195316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).