4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C18H13F3N4S2 — CID 16941619

IUPAC4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)sc2c1
InChIInChI=1S/C18H13F3N4S2/c19-10-1-2-13-14(8-10)26-17(22-13)24-3-5-25(6-4-24)18-23-16-12(21)7-11(20)9-15(16)27-18/h1-2,7-9H,3-6H2
InChIKeyPODVRVFMJIPVOX-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.65
Rot. Bonds2

About 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941619) has the molecular formula C18H13F3N4S2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941619
Molecular FormulaC18H13F3N4S2
Molecular Weight406.46 g/mol
Exact Mass406.05
IUPAC Name4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)sc2c1
InChIInChI=1S/C18H13F3N4S2/c19-10-1-2-13-14(8-10)26-17(22-13)24-3-5-25(6-4-24)18-23-16-12(21)7-11(20)9-15(16)27-18/h1-2,7-9H,3-6H2
InChIKeyPODVRVFMJIPVOX-UHFFFAOYSA-N
XLogP4.65
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941619) is 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is Fc1ccc2nc(N3CCN(c4nc5c(F)cc(F)cc5s4)CC3)sc2c1.
What is the InChIKey of 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is PODVRVFMJIPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4S2/c19-10-1-2-13-14(8-10)26-17(22-13)24-3-5-25(6-4-24)18-23-16-12(21)7-11(20)9-15(16)27-18/h1-2,7-9H,3-6H2.
What are the key properties of 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 406.46 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).