5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one

C29H26N2O5S — CID 122195328

IUPAC5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one
SMILESCCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C29H26N2O5S/c1-2-22(32)19-10-11-21-27(14-19)37-29(31-21)30-12-6-7-13-35-20-15-23(33)28-24(34)17-25(36-26(28)16-20)18-8-4-3-5-9-18/h3-5,8-11,14-17,33H,2,6-7,12-13H2,1H3,(H,30,31)
InChIKeySWYBHECUEYWLHF-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.64
Rot. Bonds10

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

5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one (PubChem CID 122195328) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one
PubChem CID122195328
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one
SMILESCCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C29H26N2O5S/c1-2-22(32)19-10-11-21-27(14-19)37-29(31-21)30-12-6-7-13-35-20-15-23(33)28-24(34)17-25(36-26(28)16-20)18-8-4-3-5-9-18/h3-5,8-11,14-17,33H,2,6-7,12-13H2,1H3,(H,30,31)
InChIKeySWYBHECUEYWLHF-UHFFFAOYSA-N
XLogP6.64
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.64
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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Related Compounds

5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
CID 122195321
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753
methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
CID 46887221
5-hydroxy-7-[2-(2-morpholin-4-ylethylamino)ethoxy]-2-phenylchromen-4-one
CID 134122328
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
8-[2-[4-[3-(dimethylamino)propoxy]phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-N-hydroxyoctanamide
CID 162668963

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one?
The IUPAC name of 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one (CID 122195328) is 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one.
What is the SMILES notation for 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one?
The canonical SMILES for 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one is CCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one?
The InChIKey is SWYBHECUEYWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-2-22(32)19-10-11-21-27(14-19)37-29(31-21)30-12-6-7-13-35-20-15-23(33)28-24(34)17-25(36-26(28)16-20)18-8-4-3-5-9-18/h3-5,8-11,14-17,33H,2,6-7,12-13H2,1H3,(H,30,31).
What are the key properties of 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one?
5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one has a molecular weight of 514.60 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-phenyl-7-[4-[(6-propanoyl-1,3-benzothiazol-2-yl)amino]butoxy]chromen-4-one is sourced from PubChem (CID 122195328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).