methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate

C21H15BrN2O4S — CID 30708321

IUPACmethyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C21H15BrN2O4S/c1-27-20(26)14-6-4-13(5-7-14)19(25)24(12-16-3-2-10-28-16)21-23-17-9-8-15(22)11-18(17)29-21/h2-11H,12H2,1H3
InChIKeyGAYALSDGTQTJAK-UHFFFAOYSA-N
MW471.33 g/mol
LogP5.29
Rot. Bonds5

About methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate

methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate (PubChem CID 30708321) has the molecular formula C21H15BrN2O4S and a molecular weight of 471.33 g/mol. Its IUPAC name is methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate
PubChem CID30708321
Molecular FormulaC21H15BrN2O4S
Molecular Weight471.33 g/mol
Exact Mass469.99
IUPAC Namemethyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C21H15BrN2O4S/c1-27-20(26)14-6-4-13(5-7-14)19(25)24(12-16-3-2-10-28-16)21-23-17-9-8-15(22)11-18(17)29-21/h2-11H,12H2,1H3
InChIKeyGAYALSDGTQTJAK-UHFFFAOYSA-N
XLogP5.29
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate with MolForge

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949202
4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706375
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
CID 44949222
3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706380
N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8703042
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 30713044
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)naphthalene-2-carboxamide
CID 30707289
4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949161
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30707584
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide
CID 30708433
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate (CID 30708321) is methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate?
The InChIKey is GAYALSDGTQTJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4S/c1-27-20(26)14-6-4-13(5-7-14)19(25)24(12-16-3-2-10-28-16)21-23-17-9-8-15(22)11-18(17)29-21/h2-11H,12H2,1H3.
What are the key properties of methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate?
methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate has a molecular weight of 471.33 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 30708321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).