2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

C21H17NO2S — CID 2728676

IUPAC2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H17NO2S/c23-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)22-17-6-2-4-8-20(17)25-21/h1-12,21,23-24H,13H2
InChIKeyHYERRBRKDRGAKZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.46
Rot. Bonds2

About 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 2728676) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID2728676
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H17NO2S/c23-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)22-17-6-2-4-8-20(17)25-21/h1-12,21,23-24H,13H2
InChIKeyHYERRBRKDRGAKZ-UHFFFAOYSA-N
XLogP5.46
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
4-[2-(3-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453123
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
6-[(2S)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-[(2R)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 135466905
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 2728676) is 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Oc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is HYERRBRKDRGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)22-17-6-2-4-8-20(17)25-21/h1-12,21,23-24H,13H2.
What are the key properties of 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 347.44 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 2728676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).