2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid

C27H22N2O6S — CID 122195326

IUPAC2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C27H22N2O6S/c30-20-13-18(14-23-25(20)21(31)15-22(35-23)16-6-2-1-3-7-16)34-11-5-4-10-28-27-29-19-9-8-17(26(32)33)12-24(19)36-27/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29)(H,32,33)
InChIKeyIHYPYGQLWRZCEJ-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.74
Rot. Bonds9

About 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid

2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 122195326) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID122195326
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Name2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C27H22N2O6S/c30-20-13-18(14-23-25(20)21(31)15-22(35-23)16-6-2-1-3-7-16)34-11-5-4-10-28-27-29-19-9-8-17(26(32)33)12-24(19)36-27/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29)(H,32,33)
InChIKeyIHYPYGQLWRZCEJ-UHFFFAOYSA-N
XLogP5.74
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

US11447480, Example 56
CID 149141449
3-Benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one
CID 162516439
US11447480, Example 73
CID 149166978
2-[(4-Carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 138607073
1-(2-Oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea
CID 171352456
US11447480, Example 65
CID 152448830
US11447480, Example 67
CID 155681193
US11447480, Example 64
CID 155681199
US11447480, Example 58
CID 155681206
US11447480, Example 59
CID 155681209
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(7-hydroxy-2-oxo-chromen-4-yl)acetamide
CID 54583626
7-[4-(1,3-Benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one
CID 122195313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid (CID 122195326) is 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is IHYPYGQLWRZCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c30-20-13-18(14-23-25(20)21(31)15-22(35-23)16-6-2-1-3-7-16)34-11-5-4-10-28-27-29-19-9-8-17(26(32)33)12-24(19)36-27/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29)(H,32,33).
What are the key properties of 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid?
2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxybutylamino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 122195326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).