N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

C20H13FN6OS2 — CID 40982636

IUPACN-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)Nc1nc2ccccc2s1
InChIInChI=1S/C20H13FN6OS2/c21-13-7-5-12(6-8-13)14-9-10-17-24-25-20(27(17)26-14)29-11-18(28)23-19-22-15-3-1-2-4-16(15)30-19/h1-10H,11H2,(H,22,23,28)
InChIKeyWQQOFSCMYFRMFV-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.27
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 40982636) has the molecular formula C20H13FN6OS2 and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID40982636
Molecular FormulaC20H13FN6OS2
Molecular Weight436.50 g/mol
Exact Mass436.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)Nc1nc2ccccc2s1
InChIInChI=1S/C20H13FN6OS2/c21-13-7-5-12(6-8-13)14-9-10-17-24-25-20(27(17)26-14)29-11-18(28)23-19-22-15-3-1-2-4-16(15)30-19/h1-10H,11H2,(H,22,23,28)
InChIKeyWQQOFSCMYFRMFV-UHFFFAOYSA-N
XLogP4.27
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 40982636) is N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is WQQOFSCMYFRMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS2/c21-13-7-5-12(6-8-13)14-9-10-17-24-25-20(27(17)26-14)29-11-18(28)23-19-22-15-3-1-2-4-16(15)30-19/h1-10H,11H2,(H,22,23,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40982636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).