methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate

C15H16BrNO2S — CID 156794818

IUPACmethyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C3CCCCC3)sc2cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-19-15(18)10-7-12-13(8-11(10)16)20-14(17-12)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyLHVMZKRLANTDNH-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.89
Rot. Bonds2

About methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate

methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate (PubChem CID 156794818) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate
PubChem CID156794818
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Namemethyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C3CCCCC3)sc2cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-19-15(18)10-7-12-13(8-11(10)16)20-14(17-12)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyLHVMZKRLANTDNH-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
CID 156794747
tert-butyl N-(2-cyclohexyl-5-methoxy-1,3-benzothiazol-6-yl)carbamate
CID 164568151
methyl 5-amino-2-cyclooctyl-1,3-thiazole-4-carboxylate
CID 103199596
methyl 2-bromo-5-cyclopentyl-1,3-thiazole-4-carboxylate
CID 106510344
methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate
CID 84725218
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
N-cyclooctyl-N'-(2-cyclopropyl-1,3-benzothiazol-6-yl)oxamide
CID 71882814
methyl 4-cyclohexylthiophene-3-carboxylate
CID 114748233
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336689
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156530619
2-(cyclohexylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548346

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate (CID 156794818) is methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate is COC(=O)c1cc2nc(C3CCCCC3)sc2cc1Br.
What is the InChIKey of methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate?
The InChIKey is LHVMZKRLANTDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-19-15(18)10-7-12-13(8-11(10)16)20-14(17-12)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3.
What are the key properties of methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate?
methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate has a molecular weight of 354.27 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 156794818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).