4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole

C22H8F12N4S2 — CID 137167436

IUPAC4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
SMILESFC(F)(F)c1cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)NSN3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H8F12N4S2/c23-19(24,25)9-1-7(2-10(5-9)20(26,27)28)13-15-17(37-39-35-15)14(18-16(13)36-40-38-18)8-3-11(21(29,30)31)6-12(4-8)22(32,33)34/h1-6,35,37H
InChIKeyIKXZMBGMBMKMFG-UHFFFAOYSA-N
MW620.44 g/mol
LogP9.50
Rot. Bonds2

About 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole

4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (PubChem CID 137167436) has the molecular formula C22H8F12N4S2 and a molecular weight of 620.44 g/mol. Its IUPAC name is 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
PubChem CID137167436
Molecular FormulaC22H8F12N4S2
Molecular Weight620.44 g/mol
Exact Mass620.00
IUPAC Name4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
SMILESFC(F)(F)c1cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)NSN3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H8F12N4S2/c23-19(24,25)9-1-7(2-10(5-9)20(26,27)28)13-15-17(37-39-35-15)14(18-16(13)36-40-38-18)8-3-11(21(29,30)31)6-12(4-8)22(32,33)34/h1-6,35,37H
InChIKeyIKXZMBGMBMKMFG-UHFFFAOYSA-N
XLogP9.50
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.44
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 168339903
CID 168339903
CID 102270875
CID 102270875
CID 139250069
CID 139250069
CID 73292431
CID 73292431
CID 117837310
CID 117837310
CID 117837321
CID 117837321
CID 117838852
CID 117838852
CID 118233363
CID 118233363
CID 129267260
CID 129267260
CID 135271164
CID 135271164
CID 135273075
CID 135273075
CID 137167428
CID 137167428

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The IUPAC name of 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (CID 137167436) is 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole.
What is the SMILES notation for 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The canonical SMILES for 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is FC(F)(F)c1cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)NSN3)cc(C(F)(F)F)c1.
What is the InChIKey of 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
The InChIKey is IKXZMBGMBMKMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F12N4S2/c23-19(24,25)9-1-7(2-10(5-9)20(26,27)28)13-15-17(37-39-35-15)14(18-16(13)36-40-38-18)8-3-11(21(29,30)31)6-12(4-8)22(32,33)34/h1-6,35,37H.
What are the key properties of 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?
4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole has a molecular weight of 620.44 g/mol, XLogP of 9.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[3,5-bis(trifluoromethyl)phenyl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is sourced from PubChem (CID 137167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).