4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide

C17H12FN3OS — CID 4100552

IUPAC4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(F)ccc21
InChIInChI=1S/C17H12FN3OS/c1-2-21-14-8-7-13(18)9-15(14)23-17(21)20-16(22)12-5-3-11(10-19)4-6-12/h3-9H,2H2,1H3/b20-17-
InChIKeyGMXIJVWUZUJLQA-JZJYNLBNSA-N
MW325.37 g/mol
LogP3.47
Rot. Bonds2

About 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide

4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4100552) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4100552
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(F)ccc21
InChIInChI=1S/C17H12FN3OS/c1-2-21-14-8-7-13(18)9-15(14)23-17(21)20-16(22)12-5-3-11(10-19)4-6-12/h3-9H,2H2,1H3/b20-17-
InChIKeyGMXIJVWUZUJLQA-JZJYNLBNSA-N
XLogP3.47
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4190703
methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3577819
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 2104924
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4080202
4-cyano-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048065
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
4-benzoyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984866
2,5-dichloro-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4569573
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethoxy]acetamide
CID 4061370

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 4100552) is 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is GMXIJVWUZUJLQA-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H12FN3OS/c1-2-21-14-8-7-13(18)9-15(14)23-17(21)20-16(22)12-5-3-11(10-19)4-6-12/h3-9H,2H2,1H3/b20-17-.
What are the key properties of 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 325.37 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4100552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).