2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

C22H21N3O3S — CID 8612234

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(CC)ccc21
InChIInChI=1S/C22H21N3O3S/c1-3-11-24-17-10-9-14(4-2)12-18(17)29-22(24)23-19(26)13-25-20(27)15-7-5-6-8-16(15)21(25)28/h5-10,12H,3-4,11,13H2,1-2H3/b23-22-
InChIKeyJXIIHRGXCHOWMR-FCQUAONHSA-N
MW407.50 g/mol
LogP3.40
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 8612234) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID8612234
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(CC)ccc21
InChIInChI=1S/C22H21N3O3S/c1-3-11-24-17-10-9-14(4-2)12-18(17)29-22(24)23-19(26)13-25-20(27)15-7-5-6-8-16(15)21(25)28/h5-10,12H,3-4,11,13H2,1-2H3/b23-22-
InChIKeyJXIIHRGXCHOWMR-FCQUAONHSA-N
XLogP3.40
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540710
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43985003
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997282
N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 43984141
4-benzyl-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984132
(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43984083
4-acetyl-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984091
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4995586
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136228
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 40694545
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4657833

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (CID 8612234) is 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is CCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(CC)ccc21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is JXIIHRGXCHOWMR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-11-24-17-10-9-14(4-2)12-18(17)29-22(24)23-19(26)13-25-20(27)15-7-5-6-8-16(15)21(25)28/h5-10,12H,3-4,11,13H2,1-2H3/b23-22-.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 8612234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).