5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole

C24H27F3N4S2 — CID 138474627

IUPAC5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole
SMILESCC(C)c1c(F)cc(C(C)CCC(C)c2c(F)c(F)c(C(C)C)c3nsnc23)c2nsnc12
InChIInChI=1S/C24H27F3N4S2/c1-10(2)16-15(25)9-14(21-22(16)29-32-28-21)12(5)7-8-13(6)18-20(27)19(26)17(11(3)4)23-24(18)31-33-30-23/h9-13H,7-8H2,1-6H3
InChIKeyAYIORDHQUZSNKS-UHFFFAOYSA-N
MW492.64 g/mol
LogP8.05
Rot. Bonds7

About 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole

5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole (PubChem CID 138474627) has the molecular formula C24H27F3N4S2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole
PubChem CID138474627
Molecular FormulaC24H27F3N4S2
Molecular Weight492.64 g/mol
Exact Mass492.16
IUPAC Name5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole
SMILESCC(C)c1c(F)cc(C(C)CCC(C)c2c(F)c(F)c(C(C)C)c3nsnc23)c2nsnc12
InChIInChI=1S/C24H27F3N4S2/c1-10(2)16-15(25)9-14(21-22(16)29-32-28-21)12(5)7-8-13(6)18-20(27)19(26)17(11(3)4)23-24(18)31-33-30-23/h9-13H,7-8H2,1-6H3
InChIKeyAYIORDHQUZSNKS-UHFFFAOYSA-N
XLogP8.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole (CID 138474627) is 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole is CC(C)c1c(F)cc(C(C)CCC(C)c2c(F)c(F)c(C(C)C)c3nsnc23)c2nsnc12.
What is the InChIKey of 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole?
The InChIKey is AYIORDHQUZSNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4S2/c1-10(2)16-15(25)9-14(21-22(16)29-32-28-21)12(5)7-8-13(6)18-20(27)19(26)17(11(3)4)23-24(18)31-33-30-23/h9-13H,7-8H2,1-6H3.
What are the key properties of 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole?
5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole has a molecular weight of 492.64 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-[5-(5-fluoro-4-propan-2-yl-2,1,3-benzothiadiazol-7-yl)hexan-2-yl]-7-propan-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 138474627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).