N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide

C25H23FN2O2S — CID 5055627

IUPACN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
SMILESCCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C25H23FN2O2S/c1-2-30-17-16-28-23-20(26)14-9-15-21(23)31-25(28)27-24(29)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,22H,2,16-17H2,1H3/b27-25-
InChIKeyRYILNSZOVDJFFK-RFBIWTDZSA-N
MW434.54 g/mol
LogP5.14
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide (PubChem CID 5055627) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
PubChem CID5055627
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
SMILESCCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C25H23FN2O2S/c1-2-30-17-16-28-23-20(26)14-9-15-21(23)31-25(28)27-24(29)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,22H,2,16-17H2,1H3/b27-25-
InChIKeyRYILNSZOVDJFFK-RFBIWTDZSA-N
XLogP5.14
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.14
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-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4106626
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide
CID 41343045
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148839
3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 4051535
ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3275298
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenyl)acetamide
CID 16912464
(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937240
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4654105
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide (CID 5055627) is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide is CCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cccc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
The InChIKey is RYILNSZOVDJFFK-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-2-30-17-16-28-23-20(26)14-9-15-21(23)31-25(28)27-24(29)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,22H,2,16-17H2,1H3/b27-25-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide has a molecular weight of 434.54 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide is sourced from PubChem (CID 5055627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).