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

C16H12ClNO2S — CID 4737158

IUPAC4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)
InChIKeyKDHATOHQYYFMNE-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.41
Rot. Bonds2

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

4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 4737158) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID4737158
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)
InChIKeyKDHATOHQYYFMNE-UHFFFAOYSA-N
XLogP4.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 4737158) is 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is O=C(O)C1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.
What is the InChIKey of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is KDHATOHQYYFMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20).
What are the key properties of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 317.80 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 4737158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).