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

C22H19NOS — CID 2728674

IUPAC2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NOS/c1-15-10-12-16(13-11-15)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)25-22/h2-13,22,24H,14H2,1H3
InChIKeyJCASSNKUSMVRLK-UHFFFAOYSA-N
MW345.47 g/mol
LogP6.06
Rot. Bonds2

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

2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 2728674) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID2728674
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NOS/c1-15-10-12-16(13-11-15)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)25-22/h2-13,22,24H,14H2,1H3
InChIKeyJCASSNKUSMVRLK-UHFFFAOYSA-N
XLogP6.06
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 2728674) is 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Cc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is JCASSNKUSMVRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-15-10-12-16(13-11-15)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)25-22/h2-13,22,24H,14H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 345.47 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 2728674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).