5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide

C16H12BrClN2O2S — CID 3528425

IUPAC5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H12BrClN2O2S/c1-8-5-9(17)6-11(14(8)22-2)15(21)20-16-19-12-4-3-10(18)7-13(12)23-16/h3-7H,1-2H3,(H,19,20,21)
InChIKeyFDQBSFHELLDHPQ-UHFFFAOYSA-N
MW411.71 g/mol
LogP5.28
Rot. Bonds3

About 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide

5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide (PubChem CID 3528425) has the molecular formula C16H12BrClN2O2S and a molecular weight of 411.71 g/mol. Its IUPAC name is 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
PubChem CID3528425
Molecular FormulaC16H12BrClN2O2S
Molecular Weight411.71 g/mol
Exact Mass409.95
IUPAC Name5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H12BrClN2O2S/c1-8-5-9(17)6-11(14(8)22-2)15(21)20-16-19-12-4-3-10(18)7-13(12)23-16/h3-7H,1-2H3,(H,19,20,21)
InChIKeyFDQBSFHELLDHPQ-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

5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 4000275
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethoxybenzamide
CID 54783487
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
5-bromo-N-(5-chloro-2-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 3379612
N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055
5-bromo-N-(3-chlorophenyl)-2-methoxy-3-methylbenzamide
CID 3353174
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 29277984
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4167956
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3266914

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide (CID 3528425) is 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
The InChIKey is FDQBSFHELLDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O2S/c1-8-5-9(17)6-11(14(8)22-2)15(21)20-16-19-12-4-3-10(18)7-13(12)23-16/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide 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 5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3528425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).