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

C21H22Cl2N2O4S — CID 41202935

IUPAC2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cccc(OCC)c21
InChIInChI=1S/C21H22Cl2N2O4S/c1-3-27-11-10-25-20-17(28-4-2)6-5-7-18(20)30-21(25)24-19(26)13-29-16-9-8-14(22)12-15(16)23/h5-9,12H,3-4,10-11,13H2,1-2H3/b24-21-
InChIKeyWHBCYZXFDKBYIB-FLFQWRMESA-N
MW469.39 g/mol
LogP4.95
Rot. Bonds9

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

2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41202935) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41202935
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cccc(OCC)c21
InChIInChI=1S/C21H22Cl2N2O4S/c1-3-27-11-10-25-20-17(28-4-2)6-5-7-18(20)30-21(25)24-19(26)13-29-16-9-8-14(22)12-15(16)23/h5-9,12H,3-4,10-11,13H2,1-2H3/b24-21-
InChIKeyWHBCYZXFDKBYIB-FLFQWRMESA-N
XLogP4.95
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204140
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3437777
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202941
3,5-dichloro-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202522
2-(2,4-dichlorophenoxy)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)acetamide
CID 40885607
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
(E)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 41202555
N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 7153408
2-(2,4-dichlorophenoxy)-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4121652
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
2-(2,4-dichlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 41092431

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 41202935) is 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cccc(OCC)c21.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is WHBCYZXFDKBYIB-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-3-27-11-10-25-20-17(28-4-2)6-5-7-18(20)30-21(25)24-19(26)13-29-16-9-8-14(22)12-15(16)23/h5-9,12H,3-4,10-11,13H2,1-2H3/b24-21-.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?
2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 469.39 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41202935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).