3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H15ClF3N3O4S — CID 135926481

IUPAC3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCS(=O)(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)no1
InChIInChI=1S/C23H15ClF3N3O4S/c24-18-12-16(6-7-17(18)21-28-22(31)34-29-21)30-9-10-35(32,33)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)
InChIKeyAOKIIQSOKXOECT-UHFFFAOYSA-N
MW521.90 g/mol
LogP5.29
Rot. Bonds3

About 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926481) has the molecular formula C23H15ClF3N3O4S and a molecular weight of 521.90 g/mol. Its IUPAC name is 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135926481
Molecular FormulaC23H15ClF3N3O4S
Molecular Weight521.90 g/mol
Exact Mass521.04
IUPAC Name3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCS(=O)(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)no1
InChIInChI=1S/C23H15ClF3N3O4S/c24-18-12-16(6-7-17(18)21-28-22(31)34-29-21)30-9-10-35(32,33)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)
InChIKeyAOKIIQSOKXOECT-UHFFFAOYSA-N
XLogP5.29
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926481) is 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3CCS(=O)(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)no1.
What is the InChIKey of 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is AOKIIQSOKXOECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O4S/c24-18-12-16(6-7-17(18)21-28-22(31)34-29-21)30-9-10-35(32,33)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-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 521.90 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).