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

C27H24N2O5S — CID 122195315

IUPAC5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
SMILESCOc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C27H24N2O5S/c1-32-18-9-10-20-25(15-18)35-27(29-20)28-11-5-6-12-33-19-13-21(30)26-22(31)16-23(34-24(26)14-19)17-7-3-2-4-8-17/h2-4,7-10,13-16,30H,5-6,11-12H2,1H3,(H,28,29)
InChIKeyLHIKZTGCYXEUOE-UHFFFAOYSA-N
MW488.57 g/mol
LogP6.05
Rot. Bonds9

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

5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one (PubChem CID 122195315) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
PubChem CID122195315
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
SMILESCOc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C27H24N2O5S/c1-32-18-9-10-20-25(15-18)35-27(29-20)28-11-5-6-12-33-19-13-21(30)26-22(31)16-23(34-24(26)14-19)17-7-3-2-4-8-17/h2-4,7-10,13-16,30H,5-6,11-12H2,1H3,(H,28,29)
InChIKeyLHIKZTGCYXEUOE-UHFFFAOYSA-N
XLogP6.05
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.05
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 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The IUPAC name of 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one (CID 122195315) is 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The canonical SMILES for 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one is COc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The InChIKey is LHIKZTGCYXEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-32-18-9-10-20-25(15-18)35-27(29-20)28-11-5-6-12-33-19-13-21(30)26-22(31)16-23(34-24(26)14-19)17-7-3-2-4-8-17/h2-4,7-10,13-16,30H,5-6,11-12H2,1H3,(H,28,29).
What are the key properties of 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one has a molecular weight of 488.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 122195315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).