7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one

C26H22N2O4S — CID 122195313

IUPAC7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccccc4s3)cc(O)c12
InChIInChI=1S/C26H22N2O4S/c29-20-14-18(15-23-25(20)21(30)16-22(32-23)17-8-2-1-3-9-17)31-13-7-6-12-27-26-28-19-10-4-5-11-24(19)33-26/h1-5,8-11,14-16,29H,6-7,12-13H2,(H,27,28)
InChIKeyQSWGEPJUHUHYFF-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.05
Rot. Bonds8

About 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one

7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one (PubChem CID 122195313) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one
PubChem CID122195313
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccccc4s3)cc(O)c12
InChIInChI=1S/C26H22N2O4S/c29-20-14-18(15-23-25(20)21(30)16-22(32-23)17-8-2-1-3-9-17)31-13-7-6-12-27-26-28-19-10-4-5-11-24(19)33-26/h1-5,8-11,14-16,29H,6-7,12-13H2,(H,27,28)
InChIKeyQSWGEPJUHUHYFF-UHFFFAOYSA-N
XLogP6.05
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.05
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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Related Compounds

N-(1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 788928
7-(2-hydroxy-3-(6-methoxybenzo[d]thiazol-2-ylamino)propoxy)-4-methyl-2H-chromen-2-one (35)
CID 121596773
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
CID 122438647
N-[(1S,2R)-2-[(1,3-Benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
CID 122438686
2-amino-N-(1,3-benzothiazol-2-yl)-7-oxochromene-3-carboxamide
CID 135497982
2-(3-aminopropoxy)-N-(4-(3-(diaminomethyleneamino)propoxy)benzyl)-N-(6-(4-hydroxyphenoxy)benzo[d]thiazol-2-yl)benzamide
CID 9809579
3-Benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one
CID 162516439
N-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide
CID 118034901
N-[(1S,2S)-2-[(5-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
CID 122438659
Methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoylamino]-2-hydroxybenzoate
CID 44416148
2-(3-aminopropoxy)-N-(4-(3-aminopropoxy)benzyl)-N-(6-(4-hydroxyphenoxy)benzo[d]thiazol-2-yl)benzamide
CID 45267311
2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 164609881

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one (CID 122195313) is 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccccc4s3)cc(O)c12.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is QSWGEPJUHUHYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c29-20-14-18(15-23-25(20)21(30)16-22(32-23)17-8-2-1-3-9-17)31-13-7-6-12-27-26-28-19-10-4-5-11-24(19)33-26/h1-5,8-11,14-16,29H,6-7,12-13H2,(H,27,28).
What are the key properties of 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one?
7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 458.54 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 122195313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).