3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H15ClF3N3O2S — CID 135926479

IUPAC3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCSc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)no1
InChIInChI=1S/C23H15ClF3N3O2S/c24-18-12-16(6-7-17(18)21-28-22(31)32-29-21)30-9-10-33-20-11-14(3-8-19(20)30)13-1-4-15(5-2-13)23(25,26)27/h1-8,11-12H,9-10H2,(H,28,29,31)
InChIKeyRUWQTSGFPXHFKN-UHFFFAOYSA-N
MW489.91 g/mol
LogP6.61
Rot. Bonds3

About 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926479) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135926479
Molecular FormulaC23H15ClF3N3O2S
Molecular Weight489.91 g/mol
Exact Mass489.05
IUPAC Name3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCSc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)no1
InChIInChI=1S/C23H15ClF3N3O2S/c24-18-12-16(6-7-17(18)21-28-22(31)32-29-21)30-9-10-33-20-11-14(3-8-19(20)30)13-1-4-15(5-2-13)23(25,26)27/h1-8,11-12H,9-10H2,(H,28,29,31)
InChIKeyRUWQTSGFPXHFKN-UHFFFAOYSA-N
XLogP6.61
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926479) is 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3CCSc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)no1.
What is the InChIKey of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RUWQTSGFPXHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c24-18-12-16(6-7-17(18)21-28-22(31)32-29-21)30-9-10-33-20-11-14(3-8-19(20)30)13-1-4-15(5-2-13)23(25,26)27/h1-8,11-12H,9-10H2,(H,28,29,31).
What are the key properties of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 489.91 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).