8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C17H13ClFNO2S — CID 12026694

IUPAC8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1cc(F)ccc1C1=Nc2ccc(Cl)cc2SC(C(=O)O)C1
InChIInChI=1S/C17H13ClFNO2S/c1-9-6-11(19)3-4-12(9)14-8-16(17(21)22)23-15-7-10(18)2-5-13(15)20-14/h2-7,16H,8H2,1H3,(H,21,22)
InChIKeyOWIZRESWKVSPEW-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.86
Rot. Bonds2

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

8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 12026694) has the molecular formula C17H13ClFNO2S and a molecular weight of 349.81 g/mol. Its IUPAC name is 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID12026694
Molecular FormulaC17H13ClFNO2S
Molecular Weight349.81 g/mol
Exact Mass349.03
IUPAC Name8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1cc(F)ccc1C1=Nc2ccc(Cl)cc2SC(C(=O)O)C1
InChIInChI=1S/C17H13ClFNO2S/c1-9-6-11(19)3-4-12(9)14-8-16(17(21)22)23-15-7-10(18)2-5-13(15)20-14/h2-7,16H,8H2,1H3,(H,21,22)
InChIKeyOWIZRESWKVSPEW-UHFFFAOYSA-N
XLogP4.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 12026694) is 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is Cc1cc(F)ccc1C1=Nc2ccc(Cl)cc2SC(C(=O)O)C1.
What is the InChIKey of 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is OWIZRESWKVSPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2S/c1-9-6-11(19)3-4-12(9)14-8-16(17(21)22)23-15-7-10(18)2-5-13(15)20-14/h2-7,16H,8H2,1H3,(H,21,22).
What are the key properties of 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 349.81 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 12026694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).