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

C28H24N2O5S — CID 122195327

IUPAC7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C28H24N2O5S/c1-17(31)19-9-10-21-26(13-19)36-28(30-21)29-11-5-6-12-34-20-14-22(32)27-23(33)16-24(35-25(27)15-20)18-7-3-2-4-8-18/h2-4,7-10,13-16,32H,5-6,11-12H2,1H3,(H,29,30)
InChIKeyFKLUFLSAJRZTLO-UHFFFAOYSA-N
MW500.58 g/mol
LogP6.25
Rot. Bonds9

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

7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (PubChem CID 122195327) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
PubChem CID122195327
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Name7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C28H24N2O5S/c1-17(31)19-9-10-21-26(13-19)36-28(30-21)29-11-5-6-12-34-20-14-22(32)27-23(33)16-24(35-25(27)15-20)18-7-3-2-4-8-18/h2-4,7-10,13-16,32H,5-6,11-12H2,1H3,(H,29,30)
InChIKeyFKLUFLSAJRZTLO-UHFFFAOYSA-N
XLogP6.25
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 56.25
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-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (CID 122195327) is 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is CC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is FKLUFLSAJRZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-17(31)19-9-10-21-26(13-19)36-28(30-21)29-11-5-6-12-34-20-14-22(32)27-23(33)16-24(35-25(27)15-20)18-7-3-2-4-8-18/h2-4,7-10,13-16,32H,5-6,11-12H2,1H3,(H,29,30).
What are the key properties of 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 500.58 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(6-acetyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 122195327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).