2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine

C19H14FNOS — CID 3568217

IUPAC2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESFc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14FNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2
InChIKeyKRMRPXXGFMAIAX-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.78
Rot. Bonds2

About 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine

2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 3568217) has the molecular formula C19H14FNOS and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID3568217
Molecular FormulaC19H14FNOS
Molecular Weight323.39 g/mol
Exact Mass323.08
IUPAC Name2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESFc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14FNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2
InChIKeyKRMRPXXGFMAIAX-UHFFFAOYSA-N
XLogP5.78
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine (CID 3568217) is 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine is Fc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is KRMRPXXGFMAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2.
What are the key properties of 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 323.39 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 3568217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).