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

C22H18N6O2S2 — CID 12005916

IUPACN-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1
InChIInChI=1S/C22H18N6O2S2/c1-2-30-15-9-7-14(8-10-15)21-26-25-18-11-12-20(27-28(18)21)31-13-19(29)24-22-23-16-5-3-4-6-17(16)32-22/h3-12H,2,13H2,1H3,(H,23,24,29)
InChIKeyVSPYYPOAUXGBCJ-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.53
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 12005916) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID12005916
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1
InChIInChI=1S/C22H18N6O2S2/c1-2-30-15-9-7-14(8-10-15)21-26-25-18-11-12-20(27-28(18)21)31-13-19(29)24-22-23-16-5-3-4-6-17(16)32-22/h3-12H,2,13H2,1H3,(H,23,24,29)
InChIKeyVSPYYPOAUXGBCJ-UHFFFAOYSA-N
XLogP4.53
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 12005916) is N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is VSPYYPOAUXGBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-2-30-15-9-7-14(8-10-15)21-26-25-18-11-12-20(27-28(18)21)31-13-19(29)24-22-23-16-5-3-4-6-17(16)32-22/h3-12H,2,13H2,1H3,(H,23,24,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 462.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 12005916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).