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

C27H24N2O4S — CID 122195314

IUPAC5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
SMILESCc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C27H24N2O4S/c1-17-9-10-20-25(13-17)34-27(29-20)28-11-5-6-12-32-19-14-21(30)26-22(31)16-23(33-24(26)15-19)18-7-3-2-4-8-18/h2-4,7-10,13-16,30H,5-6,11-12H2,1H3,(H,28,29)
InChIKeyLUDAXJLFOQYHDF-UHFFFAOYSA-N
MW472.57 g/mol
LogP6.35
Rot. Bonds8

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

5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one (PubChem CID 122195314) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
PubChem CID122195314
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
SMILESCc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C27H24N2O4S/c1-17-9-10-20-25(13-17)34-27(29-20)28-11-5-6-12-32-19-14-21(30)26-22(31)16-23(33-24(26)15-19)18-7-3-2-4-8-18/h2-4,7-10,13-16,30H,5-6,11-12H2,1H3,(H,28,29)
InChIKeyLUDAXJLFOQYHDF-UHFFFAOYSA-N
XLogP6.35
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The IUPAC name of 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one (CID 122195314) is 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The canonical SMILES for 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one is Cc1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The InChIKey is LUDAXJLFOQYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-17-9-10-20-25(13-17)34-27(29-20)28-11-5-6-12-32-19-14-21(30)26-22(31)16-23(33-24(26)15-19)18-7-3-2-4-8-18/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-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one has a molecular weight of 472.57 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 122195314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).