N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide

C22H26N2O5S2 — CID 16913006

IUPACN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H26N2O5S2/c1-5-29-11-10-24-18-8-7-17(31(4,26)27)14-20(18)30-22(24)23-21(25)13-16-12-15(2)6-9-19(16)28-3/h6-9,12,14H,5,10-11,13H2,1-4H3/b23-22-
InChIKeyGQPQBXORAZHRDW-FCQUAONHSA-N
MW462.59 g/mol
LogP3.13
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide

N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 16913006) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
PubChem CID16913006
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC NameN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H26N2O5S2/c1-5-29-11-10-24-18-8-7-17(31(4,26)27)14-20(18)30-22(24)23-21(25)13-16-12-15(2)6-9-19(16)28-3/h6-9,12,14H,5,10-11,13H2,1-4H3/b23-22-
InChIKeyGQPQBXORAZHRDW-FCQUAONHSA-N
XLogP3.13
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide 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]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913007
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912988
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912954
ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912673
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
CID 4095095
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
CID 16912636
methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16913016

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide (CID 16913006) is N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide is CCOCCn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is GQPQBXORAZHRDW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-5-29-11-10-24-18-8-7-17(31(4,26)27)14-20(18)30-22(24)23-21(25)13-16-12-15(2)6-9-19(16)28-3/h6-9,12,14H,5,10-11,13H2,1-4H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 462.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 16913006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).