3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C21H21N3O3S — CID 8501445

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESC=CCN(C(=O)CCN1C(=O)c2ccccc2C1=O)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H21N3O3S/c1-2-12-23(21-22-16-9-5-6-10-17(16)28-21)18(25)11-13-24-19(26)14-7-3-4-8-15(14)20(24)27/h2-4,7-8H,1,5-6,9-13H2
InChIKeyVYVLYDAROMTOGH-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.23
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 8501445) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID8501445
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESC=CCN(C(=O)CCN1C(=O)c2ccccc2C1=O)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H21N3O3S/c1-2-12-23(21-22-16-9-5-6-10-17(16)28-21)18(25)11-13-24-19(26)14-7-3-4-8-15(14)20(24)27/h2-4,7-8H,1,5-6,9-13H2
InChIKeyVYVLYDAROMTOGH-UHFFFAOYSA-N
XLogP3.23
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 8501445) is 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is C=CCN(C(=O)CCN1C(=O)c2ccccc2C1=O)c1nc2c(s1)CCCC2.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is VYVLYDAROMTOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-12-23(21-22-16-9-5-6-10-17(16)28-21)18(25)11-13-24-19(26)14-7-3-4-8-15(14)20(24)27/h2-4,7-8H,1,5-6,9-13H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 8501445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).