methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate

C13H13BrN2O2S2 — CID 102765942

IUPACmethyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate
SMILESCCc1nsc(SCc2ccc(C(=O)OC)cc2Br)n1
InChIInChI=1S/C13H13BrN2O2S2/c1-3-11-15-13(20-16-11)19-7-9-5-4-8(6-10(9)14)12(17)18-2/h4-6H,3,7H2,1-2H3
InChIKeyVFMIDYJTBFCUON-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.94
Rot. Bonds5

About methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate

methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate (PubChem CID 102765942) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate
PubChem CID102765942
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Namemethyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate
SMILESCCc1nsc(SCc2ccc(C(=O)OC)cc2Br)n1
InChIInChI=1S/C13H13BrN2O2S2/c1-3-11-15-13(20-16-11)19-7-9-5-4-8(6-10(9)14)12(17)18-2/h4-6H,3,7H2,1-2H3
InChIKeyVFMIDYJTBFCUON-UHFFFAOYSA-N
XLogP3.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
CID 102766563
methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
CID 102765801
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate (CID 102765942) is methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate is CCc1nsc(SCc2ccc(C(=O)OC)cc2Br)n1.
What is the InChIKey of methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate?
The InChIKey is VFMIDYJTBFCUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c1-3-11-15-13(20-16-11)19-7-9-5-4-8(6-10(9)14)12(17)18-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate?
methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate has a molecular weight of 373.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 102765942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).