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

C24H21FN2O2S — CID 4069887

IUPACN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cccc(F)c21
InChIInChI=1S/C24H21FN2O2S/c1-2-29-16-15-27-22-20(25)9-6-10-21(22)30-24(27)26-23(28)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3/b26-24-
InChIKeyZBKVCJCRKPHIJX-LCUIJRPUSA-N
MW420.51 g/mol
LogP5.29
Rot. Bonds6

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

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide (PubChem CID 4069887) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
PubChem CID4069887
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cccc(F)c21
InChIInChI=1S/C24H21FN2O2S/c1-2-29-16-15-27-22-20(25)9-6-10-21(22)30-24(27)26-23(28)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3/b26-24-
InChIKeyZBKVCJCRKPHIJX-LCUIJRPUSA-N
XLogP5.29
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.29
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-propan-2-ylsulfonylbenzamide
CID 41148839
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-diphenylacetamide
CID 5055627
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045406
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3347992
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 8610606
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41203222

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide (CID 4069887) is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cccc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
The InChIKey is ZBKVCJCRKPHIJX-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-2-29-16-15-27-22-20(25)9-6-10-21(22)30-24(27)26-23(28)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3/b26-24-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide has a molecular weight of 420.51 g/mol, XLogP of 5.29, 6 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]-4-phenylbenzamide is sourced from PubChem (CID 4069887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).