2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

C22H16Cl2FNS — CID 621243

IUPAC2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1cc(C2=Nc3ccccc3SC(c3c(F)cccc3Cl)C2)ccc1Cl
InChIInChI=1S/C22H16Cl2FNS/c1-13-11-14(9-10-15(13)23)19-12-21(22-16(24)5-4-6-17(22)25)27-20-8-3-2-7-18(20)26-19/h2-11,21H,12H2,1H3
InChIKeyBBILXEZYLSWXDS-UHFFFAOYSA-N
MW416.35 g/mol
LogP7.80
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 621243) has the molecular formula C22H16Cl2FNS and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID621243
Molecular FormulaC22H16Cl2FNS
Molecular Weight416.35 g/mol
Exact Mass415.04
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1cc(C2=Nc3ccccc3SC(c3c(F)cccc3Cl)C2)ccc1Cl
InChIInChI=1S/C22H16Cl2FNS/c1-13-11-14(9-10-15(13)23)19-12-21(22-16(24)5-4-6-17(22)25)27-20-8-3-2-7-18(20)26-19/h2-11,21H,12H2,1H3
InChIKeyBBILXEZYLSWXDS-UHFFFAOYSA-N
XLogP7.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 621243) is 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is Cc1cc(C2=Nc3ccccc3SC(c3c(F)cccc3Cl)C2)ccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is BBILXEZYLSWXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNS/c1-13-11-14(9-10-15(13)23)19-12-21(22-16(24)5-4-6-17(22)25)27-20-8-3-2-7-18(20)26-19/h2-11,21H,12H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 416.35 g/mol, XLogP of 7.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-(4-chloro-3-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 621243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).