N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide

C17H15FN2O2S — CID 5185543

IUPACN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccccc3F)n(C)c12
InChIInChI=1S/C17H15FN2O2S/c1-3-22-13-9-6-10-14-15(13)20(2)17(23-14)19-16(21)11-7-4-5-8-12(11)18/h4-10H,3H2,1-2H3/b19-17-
InChIKeyBQRDIVOICDOKDB-ZPHPHTNESA-N
MW330.38 g/mol
LogP3.52
Rot. Bonds3

About N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide

N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide (PubChem CID 5185543) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
PubChem CID5185543
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC NameN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccccc3F)n(C)c12
InChIInChI=1S/C17H15FN2O2S/c1-3-22-13-9-6-10-14-15(13)20(2)17(23-14)19-16(21)11-7-4-5-8-12(11)18/h4-10H,3H2,1-2H3/b19-17-
InChIKeyBQRDIVOICDOKDB-ZPHPHTNESA-N
XLogP3.52
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40694900
2-fluoro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151133
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 3416076
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 5077933
2-chloro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151031
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40888430
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 3457769
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343011
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
The IUPAC name of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide (CID 5185543) is N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide.
What is the SMILES notation for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
The canonical SMILES for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide is CCOc1cccc2s/c(=N\C(=O)c3ccccc3F)n(C)c12.
What is the InChIKey of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
The InChIKey is BQRDIVOICDOKDB-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-3-22-13-9-6-10-14-15(13)20(2)17(23-14)19-16(21)11-7-4-5-8-12(11)18/h4-10H,3H2,1-2H3/b19-17-.
What are the key properties of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide has a molecular weight of 330.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide is sourced from PubChem (CID 5185543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).