3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one

C26H19NO2S — CID 166864887

IUPAC3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2cc(Cc3ccc(-c4ccc(O)cc4)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C26H19NO2S/c28-21-12-10-20(11-13-21)19-8-5-17(6-9-19)15-18-7-14-25-23(16-18)27-26(29)22-3-1-2-4-24(22)30-25/h1-14,16,28H,15H2,(H,27,29)
InChIKeyXCQHVHVOQHWDEU-UHFFFAOYSA-N
MW409.51 g/mol
LogP6.37
Rot. Bonds3

About 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one

3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 166864887) has the molecular formula C26H19NO2S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID166864887
Molecular FormulaC26H19NO2S
Molecular Weight409.51 g/mol
Exact Mass409.11
IUPAC Name3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2cc(Cc3ccc(-c4ccc(O)cc4)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C26H19NO2S/c28-21-12-10-20(11-13-21)19-8-5-17(6-9-19)15-18-7-14-25-23(16-18)27-26(29)22-3-1-2-4-24(22)30-25/h1-14,16,28H,15H2,(H,27,29)
InChIKeyXCQHVHVOQHWDEU-UHFFFAOYSA-N
XLogP6.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 160999413
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 166957498
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309727
4-[[4-(4-hydroxyphenyl)phenyl]methyl]phenol
CID 58720488
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885141
3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 144786147
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide
CID 144921881
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076
formaldehyde;3-[[2-(4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;methanamine
CID 145277390

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one (CID 166864887) is 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2cc(Cc3ccc(-c4ccc(O)cc4)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is XCQHVHVOQHWDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO2S/c28-21-12-10-20(11-13-21)19-8-5-17(6-9-19)15-18-7-14-25-23(16-18)27-26(29)22-3-1-2-4-24(22)30-25/h1-14,16,28H,15H2,(H,27,29).
What are the key properties of 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 409.51 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 166864887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).