methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C22H23N3O5S — CID 3639416

IUPACmethyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H23N3O5S/c1-4-30-12-11-25-18-10-9-17(23-14(2)26)13-19(18)31-22(25)24-20(27)15-5-7-16(8-6-15)21(28)29-3/h5-10,13H,4,11-12H2,1-3H3,(H,23,26)/b24-22-
InChIKeyLODHCGGPVXVEMY-GYHWCHFESA-N
MW441.51 g/mol
LogP3.23
Rot. Bonds7

About methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 3639416) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID3639416
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H23N3O5S/c1-4-30-12-11-25-18-10-9-17(23-14(2)26)13-19(18)31-22(25)24-20(27)15-5-7-16(8-6-15)21(28)29-3/h5-10,13H,4,11-12H2,1-3H3,(H,23,26)/b24-22-
InChIKeyLODHCGGPVXVEMY-GYHWCHFESA-N
XLogP3.23
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044537
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4117579
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dimethylsulfamoyl)benzamide
CID 3558548
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 3639416) is methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is CCOCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is LODHCGGPVXVEMY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-30-12-11-25-18-10-9-17(23-14(2)26)13-19(18)31-22(25)24-20(27)15-5-7-16(8-6-15)21(28)29-3/h5-10,13H,4,11-12H2,1-3H3,(H,23,26)/b24-22-.
What are the key properties of methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 441.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 3639416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).