2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

C22H21N3O4S — CID 40886587

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H21N3O4S/c1-13-10-14(2)19-17(11-13)24(8-9-29-3)22(30-19)23-18(26)12-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-7,10-11H,8-9,12H2,1-3H3/b23-22-
InChIKeyHLKONKSSGLEQAY-FCQUAONHSA-N
MW423.49 g/mol
LogP2.69
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 40886587) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID40886587
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H21N3O4S/c1-13-10-14(2)19-17(11-13)24(8-9-29-3)22(30-19)23-18(26)12-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-7,10-11H,8-9,12H2,1-3H3/b23-22-
InChIKeyHLKONKSSGLEQAY-FCQUAONHSA-N
XLogP2.69
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 2150906
2-(4-fluorophenyl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697900
2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4592901
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40700184
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849518
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide
CID 43938713
3-butoxy-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40888260
(NZ)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938057
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 2150912
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832
7-methoxy-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40888935

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (CID 40886587) is 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is HLKONKSSGLEQAY-FCQUAONHSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13-10-14(2)19-17(11-13)24(8-9-29-3)22(30-19)23-18(26)12-25-20(27)15-6-4-5-7-16(15)21(25)28/h4-7,10-11H,8-9,12H2,1-3H3/b23-22-.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 423.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 40886587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).