2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

C21H22Cl2N2O3S — CID 41202941

IUPAC2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(C)cc(C)c21
InChIInChI=1S/C21H22Cl2N2O3S/c1-4-27-8-7-25-20-14(3)9-13(2)10-18(20)29-21(25)24-19(26)12-28-17-6-5-15(22)11-16(17)23/h5-6,9-11H,4,7-8,12H2,1-3H3/b24-21-
InChIKeyQLUZOFMSILHATI-FLFQWRMESA-N
MW453.39 g/mol
LogP5.17
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41202941) has the molecular formula C21H22Cl2N2O3S and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41202941
Molecular FormulaC21H22Cl2N2O3S
Molecular Weight453.39 g/mol
Exact Mass452.07
IUPAC Name2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(C)cc(C)c21
InChIInChI=1S/C21H22Cl2N2O3S/c1-4-27-8-7-25-20-14(3)9-13(2)10-18(20)29-21(25)24-19(26)12-28-17-6-5-15(22)11-16(17)23/h5-6,9-11H,4,7-8,12H2,1-3H3/b24-21-
InChIKeyQLUZOFMSILHATI-FLFQWRMESA-N
XLogP5.17
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]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

2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40885965
2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202935
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3437777
2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202828
2-(2,4-dichlorophenoxy)-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3417386
2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202829
N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2,4-dimethylbenzamide
CID 41203555
2-(2,4-dichlorophenoxy)-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124805
2-(2,4-dichlorophenoxy)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)acetamide
CID 40885607
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204140
N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide
CID 43939395
2-(2,4-dichlorophenoxy)-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4121652

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (CID 41202941) is 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(C)cc(C)c21.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is QLUZOFMSILHATI-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O3S/c1-4-27-8-7-25-20-14(3)9-13(2)10-18(20)29-21(25)24-19(26)12-28-17-6-5-15(22)11-16(17)23/h5-6,9-11H,4,7-8,12H2,1-3H3/b24-21-.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 453.39 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41202941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).