N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C21H17N3O3S — CID 16559981

IUPACN-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CC)c3nc4ccccc4s3)cc2C1=O
InChIInChI=1S/C21H17N3O3S/c1-3-11-24-19(26)14-10-9-13(12-15(14)20(24)27)18(25)23(4-2)21-22-16-7-5-6-8-17(16)28-21/h3,5-10,12H,1,4,11H2,2H3
InChIKeyRKTDIHCLYVWXQP-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.74
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 16559981) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID16559981
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CC)c3nc4ccccc4s3)cc2C1=O
InChIInChI=1S/C21H17N3O3S/c1-3-11-24-19(26)14-10-9-13(12-15(14)20(24)27)18(25)23(4-2)21-22-16-7-5-6-8-17(16)28-21/h3,5-10,12H,1,4,11H2,2H3
InChIKeyRKTDIHCLYVWXQP-UHFFFAOYSA-N
XLogP3.74
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.74
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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Related Compounds

N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16546945
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 34190790
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-iodobenzamide
CID 34189654
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
CID 16559857
N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfonyl)-N-ethylbenzamide
CID 18193276
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide
CID 41026972
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,6-difluorobenzamide
CID 30797487
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-4-methylpentanamide
CID 16559919
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-(1,3-benzothiazol-2-yl)-4,5-dibromo-N-ethylthiophene-2-carboxamide
CID 16559957

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 16559981) is N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)N(CC)c3nc4ccccc4s3)cc2C1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is RKTDIHCLYVWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-3-11-24-19(26)14-10-9-13(12-15(14)20(24)27)18(25)23(4-2)21-22-16-7-5-6-8-17(16)28-21/h3,5-10,12H,1,4,11H2,2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 16559981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).