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

C30H28N2O5S — CID 122195329

IUPAC7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESCCCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C30H28N2O5S/c1-2-8-23(33)20-11-12-22-28(15-20)38-30(32-22)31-13-6-7-14-36-21-16-24(34)29-25(35)18-26(37-27(29)17-21)19-9-4-3-5-10-19/h3-5,9-12,15-18,34H,2,6-8,13-14H2,1H3,(H,31,32)
InChIKeyKZLLLPMXGBABTJ-UHFFFAOYSA-N
MW528.63 g/mol
LogP7.03
Rot. Bonds11

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

7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (PubChem CID 122195329) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
PubChem CID122195329
Molecular FormulaC30H28N2O5S
Molecular Weight528.63 g/mol
Exact Mass528.17
IUPAC Name7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESCCCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1
InChIInChI=1S/C30H28N2O5S/c1-2-8-23(33)20-11-12-22-28(15-20)38-30(32-22)31-13-6-7-14-36-21-16-24(34)29-25(35)18-26(37-27(29)17-21)19-9-4-3-5-10-19/h3-5,9-12,15-18,34H,2,6-8,13-14H2,1H3,(H,31,32)
InChIKeyKZLLLPMXGBABTJ-UHFFFAOYSA-N
XLogP7.03
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 57.03
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

N-(1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 788928
2-amino-N-(1,3-benzothiazol-2-yl)-7-oxochromene-3-carboxamide
CID 135497982
2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 70688120
3-Benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one
CID 162516439
1-(2-Oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea
CID 171352456
(3E)-3-[(1,3-benzothiazol-2-ylamino)methylene]-2-ethoxy-6-methyl-chroman-4-one
CID 3006215
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(7-hydroxy-2-oxo-chromen-4-yl)acetamide
CID 54583626
(R,E)-2-((1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxo-1,9b-dihydrodibenzo[b,d]furan-2(3H)-ylidene)ethyl)amino)-N-(6-methoxybenzo[d]thiazol-2-yl)acetamide
CID 110206025
7-[4-(1,3-Benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one
CID 122195313
5-Hydroxy-7-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
CID 122195314
5-Hydroxy-7-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
CID 122195315
7-[4-[(6-Ethoxy-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
CID 122195316

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one (CID 122195329) is 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is CCCC(=O)c1ccc2nc(NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1.
What is the InChIKey of 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is KZLLLPMXGBABTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-2-8-23(33)20-11-12-22-28(15-20)38-30(32-22)31-13-6-7-14-36-21-16-24(34)29-25(35)18-26(37-27(29)17-21)19-9-4-3-5-10-19/h3-5,9-12,15-18,34H,2,6-8,13-14H2,1H3,(H,31,32).
What are the key properties of 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one?
7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 528.63 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(6-butanoyl-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 122195329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).