2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione

C15H12BrNO3S — CID 91362234

IUPAC2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)CCCC2=O)ccc2sc(Br)nc12
InChIInChI=1S/C15H12BrNO3S/c1-7-8(5-6-11-13(7)17-15(16)21-11)14(20)12-9(18)3-2-4-10(12)19/h5-6,12H,2-4H2,1H3
InChIKeyYZMCMPFUBLGISA-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.49
Rot. Bonds2

About 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione

2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione (PubChem CID 91362234) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
PubChem CID91362234
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)CCCC2=O)ccc2sc(Br)nc12
InChIInChI=1S/C15H12BrNO3S/c1-7-8(5-6-11-13(7)17-15(16)21-11)14(20)12-9(18)3-2-4-10(12)19/h5-6,12H,2-4H2,1H3
InChIKeyYZMCMPFUBLGISA-UHFFFAOYSA-N
XLogP3.49
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
CID 90975367
2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione
CID 21133782
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701
4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19219384
2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione
CID 22609152
2-bromo-4-chloro-5-methyl-1,3-benzothiazole
CID 130063352
2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one
CID 22983809
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-cyclohexylurea
CID 121080787
2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247139
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 19213613

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione (CID 91362234) is 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione is Cc1c(C(=O)C2C(=O)CCCC2=O)ccc2sc(Br)nc12.
What is the InChIKey of 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
The InChIKey is YZMCMPFUBLGISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c1-7-8(5-6-11-13(7)17-15(16)21-11)14(20)12-9(18)3-2-4-10(12)19/h5-6,12H,2-4H2,1H3.
What are the key properties of 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione has a molecular weight of 366.24 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91362234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).