2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol

C21H19NOS — CID 24850349

IUPAC2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1ccccc1C1CC(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C21H19NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,18,21-23H,14H2
InChIKeyZJBNTOVKONIHLQ-UHFFFAOYSA-N
MW333.46 g/mol
LogP5.78
Rot. Bonds2

About 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol

2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 24850349) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID24850349
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1ccccc1C1CC(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C21H19NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,18,21-23H,14H2
InChIKeyZJBNTOVKONIHLQ-UHFFFAOYSA-N
XLogP5.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol
CID 24850350
2-[[4-(4-Ethylsulfanylphenyl)anilino]methyl]phenol
CID 122182753
Phenol, 4-[[[4-[(phenylmethyl)amino]phenyl]methyl]thio]-
CID 319188
N-(4-Butylphenyl)-2-((4-((2-hydroxybenzyl)amino)phenyl)thio)acetamide
CID 3572767
2-((2-((2-Hydroxybenzyl)amino)phenyl)thio)-N-(4-methylphenyl)acetamide
CID 4586808
ST51021061
CID 3638079
2-(2H-Benzothiazol-2-yl)-6-(dodecyl)-4-methylphenol
CID 22715278
2-(o-Hydroxybenzylamino)phenothiazine
CID 129787664
2-t-Butyl-4-methyl-6-((2-(phenylthio)phenylamino)methyl)phenol
CID 129824715
1-(4-Fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 8462943
3-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 26345552
3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 26345554

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol (CID 24850349) is 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol is Oc1ccccc1C1CC(c2ccccc2)Sc2ccccc2N1.
What is the InChIKey of 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is ZJBNTOVKONIHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,18,21-23H,14H2.
What are the key properties of 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol?
2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol has a molecular weight of 333.46 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 24850349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).