4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol

C22H17Cl2NO2S — CID 135529961

IUPAC4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol
SMILESOCc1cc(Cl)cc(C2=Nc3ccccc3SC(c3ccccc3Cl)C2)c1O
InChIInChI=1S/C22H17Cl2NO2S/c23-14-9-13(12-26)22(27)16(10-14)19-11-21(15-5-1-2-6-17(15)24)28-20-8-4-3-7-18(20)25-19/h1-10,21,26-27H,11-12H2
InChIKeyNPICNJQMJUHFIB-UHFFFAOYSA-N
MW430.36 g/mol
LogP6.55
Rot. Bonds3

About 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol

4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol (PubChem CID 135529961) has the molecular formula C22H17Cl2NO2S and a molecular weight of 430.36 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol
PubChem CID135529961
Molecular FormulaC22H17Cl2NO2S
Molecular Weight430.36 g/mol
Exact Mass429.04
IUPAC Name4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol
SMILESOCc1cc(Cl)cc(C2=Nc3ccccc3SC(c3ccccc3Cl)C2)c1O
InChIInChI=1S/C22H17Cl2NO2S/c23-14-9-13(12-26)22(27)16(10-14)19-11-21(15-5-1-2-6-17(15)24)28-20-8-4-3-7-18(20)25-19/h1-10,21,26-27H,11-12H2
InChIKeyNPICNJQMJUHFIB-UHFFFAOYSA-N
XLogP6.55
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol?
The IUPAC name of 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol (CID 135529961) is 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol.
What is the SMILES notation for 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol?
The canonical SMILES for 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol is OCc1cc(Cl)cc(C2=Nc3ccccc3SC(c3ccccc3Cl)C2)c1O.
What is the InChIKey of 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol?
The InChIKey is NPICNJQMJUHFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO2S/c23-14-9-13(12-26)22(27)16(10-14)19-11-21(15-5-1-2-6-17(15)24)28-20-8-4-3-7-18(20)25-19/h1-10,21,26-27H,11-12H2.
What are the key properties of 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol?
4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol has a molecular weight of 430.36 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol is sourced from PubChem (CID 135529961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).