4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C19H14ClF3N2O3S — CID 71254569

IUPAC4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCN(c2cc(Cl)c3cc(OC(F)(F)F)ccc3n2)Cc2ccccc21
InChIInChI=1S/C19H14ClF3N2O3S/c20-15-10-18(24-16-6-5-13(9-14(15)16)28-19(21,22)23)25-7-8-29(26,27)17-4-2-1-3-12(17)11-25/h1-6,9-10H,7-8,11H2
InChIKeyZLTKKRYYIXXIEB-UHFFFAOYSA-N
MW442.85 g/mol
LogP4.58
Rot. Bonds2

About 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 71254569) has the molecular formula C19H14ClF3N2O3S and a molecular weight of 442.85 g/mol. Its IUPAC name is 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID71254569
Molecular FormulaC19H14ClF3N2O3S
Molecular Weight442.85 g/mol
Exact Mass442.04
IUPAC Name4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCN(c2cc(Cl)c3cc(OC(F)(F)F)ccc3n2)Cc2ccccc21
InChIInChI=1S/C19H14ClF3N2O3S/c20-15-10-18(24-16-6-5-13(9-14(15)16)28-19(21,22)23)25-7-8-29(26,27)17-4-2-1-3-12(17)11-25/h1-6,9-10H,7-8,11H2
InChIKeyZLTKKRYYIXXIEB-UHFFFAOYSA-N
XLogP4.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 71254569) is 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)CCN(c2cc(Cl)c3cc(OC(F)(F)F)ccc3n2)Cc2ccccc21.
What is the InChIKey of 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is ZLTKKRYYIXXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3S/c20-15-10-18(24-16-6-5-13(9-14(15)16)28-19(21,22)23)25-7-8-29(26,27)17-4-2-1-3-12(17)11-25/h1-6,9-10H,7-8,11H2.
What are the key properties of 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 442.85 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-(trifluoromethoxy)quinolin-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 71254569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).