N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H22N2O4S — CID 7153292

IUPACN-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cccc(C)c21
InChIInChI=1S/C21H22N2O4S/c1-3-25-10-9-23-19-14(2)5-4-6-18(19)28-21(23)22-20(24)15-7-8-16-17(13-15)27-12-11-26-16/h4-8,13H,3,9-12H2,1-2H3/b22-21-
InChIKeyBRYHUIMYBSDPGX-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.56
Rot. Bonds5

About N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 7153292) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID7153292
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cccc(C)c21
InChIInChI=1S/C21H22N2O4S/c1-3-25-10-9-23-19-14(2)5-4-6-18(19)28-21(23)22-20(24)15-7-8-16-17(13-15)27-12-11-26-16/h4-8,13H,3,9-12H2,1-2H3/b22-21-
InChIKeyBRYHUIMYBSDPGX-DQRAZIAOSA-N
XLogP3.56
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7153029
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4080829
4-(diethylsulfamoyl)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202390
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
5-chloro-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 41202731
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888410
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 7153292) is N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cccc(C)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BRYHUIMYBSDPGX-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-25-10-9-23-19-14(2)5-4-6-18(19)28-21(23)22-20(24)15-7-8-16-17(13-15)27-12-11-26-16/h4-8,13H,3,9-12H2,1-2H3/b22-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 7153292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).