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

C22H18FNS — CID 139217277

IUPAC2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H18FNS/c1-15-6-8-16(9-7-15)20-14-22(17-10-12-18(23)13-11-17)25-21-5-3-2-4-19(21)24-20/h2-13,22H,14H2,1H3
InChIKeyQALMFGWTKFRCFX-UHFFFAOYSA-N
MW347.46 g/mol
LogP6.49
Rot. Bonds2

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

2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 139217277) has the molecular formula C22H18FNS and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID139217277
Molecular FormulaC22H18FNS
Molecular Weight347.46 g/mol
Exact Mass347.11
IUPAC Name2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H18FNS/c1-15-6-8-16(9-7-15)20-14-22(17-10-12-18(23)13-11-17)25-21-5-3-2-4-19(21)24-20/h2-13,22H,14H2,1H3
InChIKeyQALMFGWTKFRCFX-UHFFFAOYSA-N
XLogP6.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 139217277) is 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is Cc1ccc(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is QALMFGWTKFRCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNS/c1-15-6-8-16(9-7-15)20-14-22(17-10-12-18(23)13-11-17)25-21-5-3-2-4-19(21)24-20/h2-13,22H,14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 347.46 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 139217277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).