4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide

C25H21FN2O3S — CID 4671209

IUPAC4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C25H21FN2O3S/c1-2-31-15-14-28-21-13-12-20(26)16-22(21)32-25(28)27-24(30)19-10-8-18(9-11-19)23(29)17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3/b27-25-
InChIKeyGFWXGDFJTRKYQP-RFBIWTDZSA-N
MW448.52 g/mol
LogP4.85
Rot. Bonds7

About 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide

4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4671209) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4671209
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C25H21FN2O3S/c1-2-31-15-14-28-21-13-12-20(26)16-22(21)32-25(28)27-24(30)19-10-8-18(9-11-19)23(29)17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3/b27-25-
InChIKeyGFWXGDFJTRKYQP-RFBIWTDZSA-N
XLogP4.85
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984866
4-(dimethylamino)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4685853
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 4247343
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 5086166
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 3446585
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4106625
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938262
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 5152089
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4170024

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide (CID 4671209) is 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is GFWXGDFJTRKYQP-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-2-31-15-14-28-21-13-12-20(26)16-22(21)32-25(28)27-24(30)19-10-8-18(9-11-19)23(29)17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3/b27-25-.
What are the key properties of 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide?
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 448.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4671209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).