2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide

C21H20N4O3S2 — CID 121048464

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
SMILESCOCCn1nc(CNC(=O)CSc2nc3ccccc3s2)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S2/c1-28-11-10-25-20(27)15-7-3-2-6-14(15)17(24-25)12-22-19(26)13-29-21-23-16-8-4-5-9-18(16)30-21/h2-9H,10-13H2,1H3,(H,22,26)
InChIKeyYTDREOOZZIGVKT-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.06
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide (PubChem CID 121048464) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
PubChem CID121048464
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
SMILESCOCCn1nc(CNC(=O)CSc2nc3ccccc3s2)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S2/c1-28-11-10-25-20(27)15-7-3-2-6-14(15)17(24-25)12-22-19(26)13-29-21-23-16-8-4-5-9-18(16)30-21/h2-9H,10-13H2,1H3,(H,22,26)
InChIKeyYTDREOOZZIGVKT-UHFFFAOYSA-N
XLogP3.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 33065953
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-methylpropanamide
CID 121048510
1-benzyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048741
1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048755
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
2-(1,2-benzoxazol-3-yl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
CID 121048484
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-oxo-4-phenylbutanamide
CID 121048455
methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
CID 121048641
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
CID 121048529

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide (CID 121048464) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide is COCCn1nc(CNC(=O)CSc2nc3ccccc3s2)c2ccccc2c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide?
The InChIKey is YTDREOOZZIGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-28-11-10-25-20(27)15-7-3-2-6-14(15)17(24-25)12-22-19(26)13-29-21-23-16-8-4-5-9-18(16)30-21/h2-9H,10-13H2,1H3,(H,22,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide is sourced from PubChem (CID 121048464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).