4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine

C19H14FNOS — CID 4119067

IUPAC4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
SMILESFc1ccc(C2=CC(c3ccco3)Sc3ccccc3N2)cc1
InChIInChI=1S/C19H14FNOS/c20-14-9-7-13(8-10-14)16-12-19(17-5-3-11-22-17)23-18-6-2-1-4-15(18)21-16/h1-12,19,21H
InChIKeyWIYGXLWQEVFXHG-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.72
Rot. Bonds2

About 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine

4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine (PubChem CID 4119067) has the molecular formula C19H14FNOS and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
PubChem CID4119067
Molecular FormulaC19H14FNOS
Molecular Weight323.39 g/mol
Exact Mass323.08
IUPAC Name4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
SMILESFc1ccc(C2=CC(c3ccco3)Sc3ccccc3N2)cc1
InChIInChI=1S/C19H14FNOS/c20-14-9-7-13(8-10-14)16-12-19(17-5-3-11-22-17)23-18-6-2-1-4-15(18)21-16/h1-12,19,21H
InChIKeyWIYGXLWQEVFXHG-UHFFFAOYSA-N
XLogP5.72
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine (CID 4119067) is 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine is Fc1ccc(C2=CC(c3ccco3)Sc3ccccc3N2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is WIYGXLWQEVFXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNOS/c20-14-9-7-13(8-10-14)16-12-19(17-5-3-11-22-17)23-18-6-2-1-4-15(18)21-16/h1-12,19,21H.
What are the key properties of 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 323.39 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4119067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).