(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol

C15H13Cl2NOS — CID 124638423

IUPAC(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol
SMILESO[C@@H]1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H13Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,14-15,18-19H,8H2/t14-,15+/m1/s1
InChIKeyMAGDXJVMZZLTPB-CABCVRRESA-N
MW326.25 g/mol
LogP4.56
Rot. Bonds1

About (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol

(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol (PubChem CID 124638423) has the molecular formula C15H13Cl2NOS and a molecular weight of 326.25 g/mol. Its IUPAC name is (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol.

Molecular Properties

Compound Name(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol
PubChem CID124638423
Molecular FormulaC15H13Cl2NOS
Molecular Weight326.25 g/mol
Exact Mass325.01
IUPAC Name(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol
SMILESO[C@@H]1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H13Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,14-15,18-19H,8H2/t14-,15+/m1/s1
InChIKeyMAGDXJVMZZLTPB-CABCVRRESA-N
XLogP4.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol?
The IUPAC name of (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol (CID 124638423) is (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol.
What is the SMILES notation for (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol?
The canonical SMILES for (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol is O[C@@H]1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1.
What is the InChIKey of (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol?
The InChIKey is MAGDXJVMZZLTPB-CABCVRRESA-N. The full InChI is InChI=1S/C15H13Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,14-15,18-19H,8H2/t14-,15+/m1/s1.
What are the key properties of (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol?
(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol has a molecular weight of 326.25 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol is sourced from PubChem (CID 124638423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).