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

C18H14FN3OS — CID 40697470

IUPAC4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H14FN3OS/c1-2-10-22-16-14(19)4-3-5-15(16)24-18(22)21-17(23)13-8-6-12(11-20)7-9-13/h3-9H,2,10H2,1H3/b21-18-
InChIKeyGCICQCZJUNJKMJ-UZYVYHOESA-N
MW339.40 g/mol
LogP3.86
Rot. Bonds3

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

4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40697470) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40697470
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H14FN3OS/c1-2-10-22-16-14(19)4-3-5-15(16)24-18(22)21-17(23)13-8-6-12(11-20)7-9-13/h3-9H,2,10H2,1H3/b21-18-
InChIKeyGCICQCZJUNJKMJ-UZYVYHOESA-N
XLogP3.86
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4252332
4-cyano-N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40691093
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 41149476
4-(diethylsulfamoyl)-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41149378
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067
4-cyano-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048065
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 4533956
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 8610606
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4100552
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40697470) is 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21.
What is the InChIKey of 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is GCICQCZJUNJKMJ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14FN3OS/c1-2-10-22-16-14(19)4-3-5-15(16)24-18(22)21-17(23)13-8-6-12(11-20)7-9-13/h3-9H,2,10H2,1H3/b21-18-.
What are the key properties of 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 339.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40697470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).