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

C21H16ClNOS — CID 2728675

IUPAC2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccccc1C1=Nc2ccccc2SC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H16ClNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,21,24H,13H2
InChIKeyBBINGBZMFOMNKD-UHFFFAOYSA-N
MW365.89 g/mol
LogP6.40
Rot. Bonds2

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

2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 2728675) has the molecular formula C21H16ClNOS and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID2728675
Molecular FormulaC21H16ClNOS
Molecular Weight365.89 g/mol
Exact Mass365.06
IUPAC Name2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccccc1C1=Nc2ccccc2SC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H16ClNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,21,24H,13H2
InChIKeyBBINGBZMFOMNKD-UHFFFAOYSA-N
XLogP6.40
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 2728675) is 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Oc1ccccc1C1=Nc2ccccc2SC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is BBINGBZMFOMNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,21,24H,13H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 365.89 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 2728675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).