methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate

C16H17BrN2O4S2 — CID 112807953

IUPACmethyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C16H17BrN2O4S2/c1-23-15(20)11-9-10(17)7-8-14(11)25(21,22)19-16-18-12-5-3-2-4-6-13(12)24-16/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyXLTDVFZFQLFCGG-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.76
Rot. Bonds4

About methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate

methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate (PubChem CID 112807953) has the molecular formula C16H17BrN2O4S2 and a molecular weight of 445.36 g/mol. Its IUPAC name is methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
PubChem CID112807953
Molecular FormulaC16H17BrN2O4S2
Molecular Weight445.36 g/mol
Exact Mass443.98
IUPAC Namemethyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C16H17BrN2O4S2/c1-23-15(20)11-9-10(17)7-8-14(11)25(21,22)19-16-18-12-5-3-2-4-6-13(12)24-16/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyXLTDVFZFQLFCGG-UHFFFAOYSA-N
XLogP3.76
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate with MolForge

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Related Compounds

4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 116528503
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
4-bromo-2-hydroxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 63526621
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 60709101
2,3,5,6-tetramethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201617
4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61073899
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,4-dimethylbenzenesulfonamide
CID 84569915
2,3,4,5,6-pentamethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201616
methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
CID 112769236
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(ethylamino)benzenesulfonamide
CID 62152211

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate (CID 112807953) is methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate is COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
The InChIKey is XLTDVFZFQLFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S2/c1-23-15(20)11-9-10(17)7-8-14(11)25(21,22)19-16-18-12-5-3-2-4-6-13(12)24-16/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate?
methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate has a molecular weight of 445.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 112807953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).