7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C26H26N2O3S — CID 45166864

IUPAC7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCC(CCc1ccc(O)cc1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C26H26N2O3S/c1-17(6-7-18-8-10-21(29)11-9-18)28-12-13-31-25-20(16-28)14-19(15-23(25)30)26-27-22-4-2-3-5-24(22)32-26/h2-5,8-11,14-15,17,29-30H,6-7,12-13,16H2,1H3
InChIKeyMZGYISGPSJXIML-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.59
Rot. Bonds5

About 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 45166864) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID45166864
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCC(CCc1ccc(O)cc1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C26H26N2O3S/c1-17(6-7-18-8-10-21(29)11-9-18)28-12-13-31-25-20(16-28)14-19(15-23(25)30)26-27-22-4-2-3-5-24(22)32-26/h2-5,8-11,14-15,17,29-30H,6-7,12-13,16H2,1H3
InChIKeyMZGYISGPSJXIML-UHFFFAOYSA-N
XLogP5.59
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
4-(1,3-Benzothiazol-2-yl)-2-ethoxyphenol
CID 233994
5-Fluoro-2-(3-hydroxy-4-methoxyphenyl)benzothiazole
CID 404992
5-Fluoro-2-(4-hydroxy-3-methoxyphenyl)benzothiazole
CID 404993
5-(1,3-Benzothiazol-2-yl)-2-methoxyphenol
CID 976322
4-(1,3-Benzothiazol-2-yl)-2-methoxyphenol
CID 3155228
2-(4-Ethoxy-3-methoxyphenyl)benzothiazole
CID 4417773
5-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol
CID 3972699
2-[4-(1,3-Benzothiazol-2-ylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)piperazin-2-yl]ethanol
CID 16188281
4-[2,2-Di(1,3-benzothiazol-2-yl)vinyl]-2-methoxyphenol
CID 3627974
2-[1-[(4,5-Dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7999102

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 45166864) is 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CC(CCc1ccc(O)cc1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is MZGYISGPSJXIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17(6-7-18-8-10-21(29)11-9-18)28-12-13-31-25-20(16-28)14-19(15-23(25)30)26-27-22-4-2-3-5-24(22)32-26/h2-5,8-11,14-15,17,29-30H,6-7,12-13,16H2,1H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 446.57 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-[4-(4-hydroxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 45166864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).