2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C20H16Cl2N2O2S — CID 40885965

IUPAC2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(C)cc(C)c21
InChIInChI=1S/C20H16Cl2N2O2S/c1-4-7-24-19-13(3)8-12(2)9-17(19)27-20(24)23-18(25)11-26-16-6-5-14(21)10-15(16)22/h1,5-6,8-10H,7,11H2,2-3H3/b23-20-
InChIKeyMWPFNYAFPMAUEU-ATJXCDBQSA-N
MW419.33 g/mol
LogP4.77
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 40885965) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID40885965
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(C)cc(C)c21
InChIInChI=1S/C20H16Cl2N2O2S/c1-4-7-24-19-13(3)8-12(2)9-17(19)27-20(24)23-18(25)11-26-16-6-5-14(21)10-15(16)22/h1,5-6,8-10H,7,11H2,2-3H3/b23-20-
InChIKeyMWPFNYAFPMAUEU-ATJXCDBQSA-N
XLogP4.77
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202941
2-(2,4-dichlorophenoxy)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3378240
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
CID 4615242
2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4189118
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152831
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
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43945349
2-(2,4-dichlorophenoxy)-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3417386
2-(2,4-dichlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 41092431
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204140

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 40885965) is 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(C)cc(C)c21.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is MWPFNYAFPMAUEU-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c1-4-7-24-19-13(3)8-12(2)9-17(19)27-20(24)23-18(25)11-26-16-6-5-14(21)10-15(16)22/h1,5-6,8-10H,7,11H2,2-3H3/b23-20-.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 419.33 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 40885965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).