N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

C21H23N3O3S — CID 3339787

IUPACN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H23N3O3S/c1-4-27-11-10-24-18-9-8-17(22-15(3)25)13-19(18)28-21(24)23-20(26)16-7-5-6-14(2)12-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,25)/b23-21-
InChIKeyHJPANWNNPALVAA-LNVKXUELSA-N
MW397.50 g/mol
LogP3.75
Rot. Bonds6

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (PubChem CID 3339787) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
PubChem CID3339787
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H23N3O3S/c1-4-27-11-10-24-18-9-8-17(22-15(3)25)13-19(18)28-21(24)23-20(26)16-7-5-6-14(2)12-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,25)/b23-21-
InChIKeyHJPANWNNPALVAA-LNVKXUELSA-N
XLogP3.75
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 5068215
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 121041707
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044537
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide
CID 40889611
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913007
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (CID 3339787) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.
What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is CCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The InChIKey is HJPANWNNPALVAA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-11-10-24-18-9-8-17(22-15(3)25)13-19(18)28-21(24)23-20(26)16-7-5-6-14(2)12-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,25)/b23-21-.
What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide has a molecular weight of 397.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is sourced from PubChem (CID 3339787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).