(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C16H11Cl2NO2S — CID 15785363

IUPAC(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2S1
InChIInChI=1S/C16H11Cl2NO2S/c17-10-3-1-9(2-4-10)13-8-15(16(20)21)22-14-7-11(18)5-6-12(14)19-13/h1-7,15H,8H2,(H,20,21)/t15-/m0/s1
InChIKeyYKCXTQNJBJYJBK-HNNXBMFYSA-N
MW352.24 g/mol
LogP5.06
Rot. Bonds2

About (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 15785363) has the molecular formula C16H11Cl2NO2S and a molecular weight of 352.24 g/mol. Its IUPAC name is (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID15785363
Molecular FormulaC16H11Cl2NO2S
Molecular Weight352.24 g/mol
Exact Mass350.99
IUPAC Name(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2S1
InChIInChI=1S/C16H11Cl2NO2S/c17-10-3-1-9(2-4-10)13-8-15(16(20)21)22-14-7-11(18)5-6-12(14)19-13/h1-7,15H,8H2,(H,20,21)/t15-/m0/s1
InChIKeyYKCXTQNJBJYJBK-HNNXBMFYSA-N
XLogP5.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 15785363) is (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is O=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2S1.
What is the InChIKey of (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is YKCXTQNJBJYJBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S/c17-10-3-1-9(2-4-10)13-8-15(16(20)21)22-14-7-11(18)5-6-12(14)19-13/h1-7,15H,8H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 15785363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).