N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide

C20H21FN2O3S — CID 4247343

IUPACN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C20H21FN2O3S/c1-3-25-12-11-23-17-10-9-16(26-4-2)13-18(17)27-20(23)22-19(24)14-5-7-15(21)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3/b22-20-
InChIKeyPIYDASMRAWHNDH-XDOYNYLZSA-N
MW388.46 g/mol
LogP4.02
Rot. Bonds7

About N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide (PubChem CID 4247343) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
PubChem CID4247343
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC NameN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C20H21FN2O3S/c1-3-25-12-11-23-17-10-9-16(26-4-2)13-18(17)27-20(23)22-19(24)14-5-7-15(21)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3/b22-20-
InChIKeyPIYDASMRAWHNDH-XDOYNYLZSA-N
XLogP4.02
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.02
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

N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 5068215
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042116
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4671209
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]-3-phenoxybenzamide
CID 4085221
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 5086166
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-ylsulfonylbenzamide
CID 4163440

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
The IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide (CID 4247343) is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
The canonical SMILES for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide is CCOCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(OCC)ccc21.
What is the InChIKey of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
The InChIKey is PIYDASMRAWHNDH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-3-25-12-11-23-17-10-9-16(26-4-2)13-18(17)27-20(23)22-19(24)14-5-7-15(21)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3/b22-20-.
What are the key properties of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide has a molecular weight of 388.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 4247343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).