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

C21H15ClFNS — CID 4292374

IUPAC4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESFc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H15ClFNS/c22-16-9-5-14(6-10-16)19-13-21(15-7-11-17(23)12-8-15)25-20-4-2-1-3-18(20)24-19/h1-12,21H,13H2
InChIKeyRSFNNCWJYBJORC-UHFFFAOYSA-N
MW367.88 g/mol
LogP6.84
Rot. Bonds2

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

4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 4292374) has the molecular formula C21H15ClFNS and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID4292374
Molecular FormulaC21H15ClFNS
Molecular Weight367.88 g/mol
Exact Mass367.06
IUPAC Name4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESFc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H15ClFNS/c22-16-9-5-14(6-10-16)19-13-21(15-7-11-17(23)12-8-15)25-20-4-2-1-3-18(20)24-19/h1-12,21H,13H2
InChIKeyRSFNNCWJYBJORC-UHFFFAOYSA-N
XLogP6.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine (CID 4292374) is 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine is Fc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is RSFNNCWJYBJORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNS/c22-16-9-5-14(6-10-16)19-13-21(15-7-11-17(23)12-8-15)25-20-4-2-1-3-18(20)24-19/h1-12,21H,13H2.
What are the key properties of 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine?
4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 367.88 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4292374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).