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

C23H19BrN2OS — CID 5079509

IUPAC4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H19BrN2OS/c1-2-26-20-13-12-19(24)15-21(20)28-23(26)25-22(27)18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3/b25-23-
InChIKeyAPDIQJXJRYQDOT-BZZOAKBMSA-N
MW451.39 g/mol
LogP5.82
Rot. Bonds4

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

4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5079509) has the molecular formula C23H19BrN2OS and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5079509
Molecular FormulaC23H19BrN2OS
Molecular Weight451.39 g/mol
Exact Mass450.04
IUPAC Name4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H19BrN2OS/c1-2-26-20-13-12-19(24)15-21(20)28-23(26)25-22(27)18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3/b25-23-
InChIKeyAPDIQJXJRYQDOT-BZZOAKBMSA-N
XLogP5.82
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2104756
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4124533
4-benzyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 43979330
4-benzyl-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984132
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 2104761
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
4-benzyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984270
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3407742
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2104771
methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4057633

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5079509) is 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(Br)ccc21.
What is the InChIKey of 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is APDIQJXJRYQDOT-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H19BrN2OS/c1-2-26-20-13-12-19(24)15-21(20)28-23(26)25-22(27)18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3/b25-23-.
What are the key properties of 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 451.39 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5079509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).