4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C21H19N3O4S — CID 2677097

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C21H19N3O4S/c1-2-28-13-9-10-16-17(12-13)29-21(22-16)23-18(25)8-5-11-24-19(26)14-6-3-4-7-15(14)20(24)27/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,22,23,25)
InChIKeyGEZAVXHUVJSWLJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.71
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2677097) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID2677097
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C21H19N3O4S/c1-2-28-13-9-10-16-17(12-13)29-21(22-16)23-18(25)8-5-11-24-19(26)14-6-3-4-7-15(14)20(24)27/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,22,23,25)
InChIKeyGEZAVXHUVJSWLJ-UHFFFAOYSA-N
XLogP3.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219051
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
6-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 78799553
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 18854278
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
4-(1,3-dioxoisoindol-2-yl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763424
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 2677097) is 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GEZAVXHUVJSWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-28-13-9-10-16-17(12-13)29-21(22-16)23-18(25)8-5-11-24-19(26)14-6-3-4-7-15(14)20(24)27/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,22,23,25).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 409.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2677097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).