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

C16H12BrFN2OS — CID 2104887

IUPAC4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(F)ccc21
InChIInChI=1S/C16H12BrFN2OS/c1-2-20-13-8-7-12(18)9-14(13)22-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/b19-16-
InChIKeyNTJFELBWMIGBLN-MNDPQUGUSA-N
MW379.25 g/mol
LogP4.37
Rot. Bonds2

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

4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 2104887) has the molecular formula C16H12BrFN2OS and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID2104887
Molecular FormulaC16H12BrFN2OS
Molecular Weight379.25 g/mol
Exact Mass377.98
IUPAC Name4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(F)ccc21
InChIInChI=1S/C16H12BrFN2OS/c1-2-20-13-8-7-12(18)9-14(13)22-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/b19-16-
InChIKeyNTJFELBWMIGBLN-MNDPQUGUSA-N
XLogP4.37
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4100552
4-acetyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2104756
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509
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
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
4-benzoyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984866

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 2104887) is 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NTJFELBWMIGBLN-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H12BrFN2OS/c1-2-20-13-8-7-12(18)9-14(13)22-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/b19-16-.
What are the key properties of 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 379.25 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 2104887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).