2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide

C16H12BrClN2O2S — CID 121081442

IUPAC2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)c1
InChIInChI=1S/C16H12BrClN2O2S/c1-8-12(18)5-6-13-14(8)19-16(23-13)20-15(21)10-7-9(22-2)3-4-11(10)17/h3-7H,1-2H3,(H,19,20,21)
InChIKeyJRYCRKYQMGAJJF-UHFFFAOYSA-N
MW411.71 g/mol
LogP5.28
Rot. Bonds3

About 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide

2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide (PubChem CID 121081442) has the molecular formula C16H12BrClN2O2S and a molecular weight of 411.71 g/mol. Its IUPAC name is 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide
PubChem CID121081442
Molecular FormulaC16H12BrClN2O2S
Molecular Weight411.71 g/mol
Exact Mass409.95
IUPAC Name2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)c1
InChIInChI=1S/C16H12BrClN2O2S/c1-8-12(18)5-6-13-14(8)19-16(23-13)20-15(21)10-7-9(22-2)3-4-11(10)17/h3-7H,1-2H3,(H,19,20,21)
InChIKeyJRYCRKYQMGAJJF-UHFFFAOYSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide
CID 121081444
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 2150698
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848795
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807
N-(4-chloro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 2037986
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7192499
2-bromo-N-(2,5-dichlorophenyl)-5-methoxybenzamide
CID 7899907
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
2,5-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3297562
2-bromo-N-(5-bromo-2-chlorophenyl)-5-methoxybenzamide
CID 62908603
2-bromo-5-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25466331

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide (CID 121081442) is 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide is COc1ccc(Br)c(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)c1.
What is the InChIKey of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide?
The InChIKey is JRYCRKYQMGAJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O2S/c1-8-12(18)5-6-13-14(8)19-16(23-13)20-15(21)10-7-9(22-2)3-4-11(10)17/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide?
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide has a molecular weight of 411.71 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide is sourced from PubChem (CID 121081442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).