N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide

C19H17Cl2FN2O2S — CID 42524758

IUPACN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H17Cl2FN2O2S/c1-2-26-10-9-24-17-14(20)7-8-15(21)18(17)27-19(24)23-16(25)11-12-3-5-13(22)6-4-12/h3-8H,2,9-11H2,1H3/b23-19-
InChIKeyGNCIOJXFWCITBM-NMWGTECJSA-N
MW427.33 g/mol
LogP4.86
Rot. Bonds6

About N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide

N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (PubChem CID 42524758) has the molecular formula C19H17Cl2FN2O2S and a molecular weight of 427.33 g/mol. Its IUPAC name is N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
PubChem CID42524758
Molecular FormulaC19H17Cl2FN2O2S
Molecular Weight427.33 g/mol
Exact Mass426.04
IUPAC NameN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H17Cl2FN2O2S/c1-2-26-10-9-24-17-14(20)7-8-15(21)18(17)27-19(24)23-16(25)11-12-3-5-13(22)6-4-12/h3-8H,2,9-11H2,1H3/b23-19-
InChIKeyGNCIOJXFWCITBM-NMWGTECJSA-N
XLogP4.86
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 42524763
2-(4-chlorophenyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 16912309
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525090
N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide
CID 30715588
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 42525155
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
2-(4-fluorophenyl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697900
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 7153310

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (CID 42524758) is N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is CCOCCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
The InChIKey is GNCIOJXFWCITBM-NMWGTECJSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O2S/c1-2-26-10-9-24-17-14(20)7-8-15(21)18(17)27-19(24)23-16(25)11-12-3-5-13(22)6-4-12/h3-8H,2,9-11H2,1H3/b23-19-.
What are the key properties of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide has a molecular weight of 427.33 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42524758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).