4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide

C21H22N2O3S — CID 4142606

IUPAC4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H22N2O3S/c1-4-26-12-11-23-18-10-5-14(2)13-19(18)27-21(23)22-20(25)17-8-6-16(7-9-17)15(3)24/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyVQWUDDFZAAQHCY-DQRAZIAOSA-N
MW382.49 g/mol
LogP3.99
Rot. Bonds6

About 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide

4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4142606) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4142606
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H22N2O3S/c1-4-26-12-11-23-18-10-5-14(2)13-19(18)27-21(23)22-20(25)17-8-6-16(7-9-17)15(3)24/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyVQWUDDFZAAQHCY-DQRAZIAOSA-N
XLogP3.99
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
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
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 4247343
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4671209
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
4-(dimethylamino)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4685853

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide (CID 4142606) is 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(C)ccc21.
What is the InChIKey of 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is VQWUDDFZAAQHCY-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-26-12-11-23-18-10-5-14(2)13-19(18)27-21(23)22-20(25)17-8-6-16(7-9-17)15(3)24/h5-10,13H,4,11-12H2,1-3H3/b22-21-.
What are the key properties of 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 382.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4142606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).