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

C21H16ClN3O3S — CID 16546945

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CC)c3nc4cc(Cl)ccc4s3)cc2C1=O
InChIInChI=1S/C21H16ClN3O3S/c1-3-9-25-19(27)14-7-5-12(10-15(14)20(25)28)18(26)24(4-2)21-23-16-11-13(22)6-8-17(16)29-21/h3,5-8,10-11H,1,4,9H2,2H3
InChIKeyREJNXOQORKCUBO-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.40
Rot. Bonds5

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

N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 16546945) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID16546945
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CC)c3nc4cc(Cl)ccc4s3)cc2C1=O
InChIInChI=1S/C21H16ClN3O3S/c1-3-9-25-19(27)14-7-5-12(10-15(14)20(25)28)18(26)24(4-2)21-23-16-11-13(22)6-8-17(16)29-21/h3,5-8,10-11H,1,4,9H2,2H3
InChIKeyREJNXOQORKCUBO-UHFFFAOYSA-N
XLogP4.40
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.40
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-(1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16559981
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-3,4-dimethoxybenzamide
CID 18081188
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-benzothiazole-6-carboxamide
CID 16546955
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 34190790
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16546960
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16546951
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-iodobenzamide
CID 34189654
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 16563221
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
CID 16559857
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 16546945) is N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(5-chloro-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)c3nc4cc(Cl)ccc4s3)cc2C1=O.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is REJNXOQORKCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-3-9-25-19(27)14-7-5-12(10-15(14)20(25)28)18(26)24(4-2)21-23-16-11-13(22)6-8-17(16)29-21/h3,5-8,10-11H,1,4,9H2,2H3.
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 16546945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).