4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C17H14FNO2S — CID 15260013

IUPAC4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1ccc2c(c1)SC(C(=O)O)CC(c1ccc(F)cc1)=N2
InChIInChI=1S/C17H14FNO2S/c1-10-2-7-13-15(8-10)22-16(17(20)21)9-14(19-13)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3,(H,20,21)
InChIKeyWZIFZSMBUOSYOS-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.20
Rot. Bonds2

About 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 15260013) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID15260013
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1ccc2c(c1)SC(C(=O)O)CC(c1ccc(F)cc1)=N2
InChIInChI=1S/C17H14FNO2S/c1-10-2-7-13-15(8-10)22-16(17(20)21)9-14(19-13)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3,(H,20,21)
InChIKeyWZIFZSMBUOSYOS-UHFFFAOYSA-N
XLogP4.20
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 15260013) is 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is Cc1ccc2c(c1)SC(C(=O)O)CC(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is WZIFZSMBUOSYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c1-10-2-7-13-15(8-10)22-16(17(20)21)9-14(19-13)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3,(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 15260013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).