3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C16H13BrN2O3S2 — CID 167861031

IUPAC3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(Br)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C16H13BrN2O3S2/c1-9-5-10(7-11(17)6-9)15(20)19-16-18-13-4-3-12(24(2,21)22)8-14(13)23-16/h3-8H,1-2H3,(H,18,19,20)
InChIKeyFUOVGKKLXITEST-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.02
Rot. Bonds3

About 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 167861031) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID167861031
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Name3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(Br)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C16H13BrN2O3S2/c1-9-5-10(7-11(17)6-9)15(20)19-16-18-13-4-3-12(24(2,21)22)8-14(13)23-16/h3-8H,1-2H3,(H,18,19,20)
InChIKeyFUOVGKKLXITEST-UHFFFAOYSA-N
XLogP4.02
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
3-bromo-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 107951417
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2971235
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
5-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17013473
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167809196

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 167861031) is 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(Br)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is FUOVGKKLXITEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-9-5-10(7-11(17)6-9)15(20)19-16-18-13-4-3-12(24(2,21)22)8-14(13)23-16/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 425.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 167861031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).