ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate

C12H10BrN3O3S — CID 43623885

IUPACethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnsn2)c(Br)c1
InChIInChI=1S/C12H10BrN3O3S/c1-2-19-12(18)7-3-4-9(8(13)5-7)15-11(17)10-6-14-20-16-10/h3-6H,2H2,1H3,(H,15,17)
InChIKeyKMECETNPVFMPRV-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate

ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate (PubChem CID 43623885) has the molecular formula C12H10BrN3O3S and a molecular weight of 356.20 g/mol. Its IUPAC name is ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
PubChem CID43623885
Molecular FormulaC12H10BrN3O3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Nameethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnsn2)c(Br)c1
InChIInChI=1S/C12H10BrN3O3S/c1-2-19-12(18)7-3-4-9(8(13)5-7)15-11(17)10-6-14-20-16-10/h3-6H,2H2,1H3,(H,15,17)
InChIKeyKMECETNPVFMPRV-UHFFFAOYSA-N
XLogP2.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43623829
ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 43664920
ethyl 3-bromo-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43623843
ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
ethyl 3-bromo-4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoate
CID 43423490
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate (CID 43623885) is ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2cnsn2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate?
The InChIKey is KMECETNPVFMPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3S/c1-2-19-12(18)7-3-4-9(8(13)5-7)15-11(17)10-6-14-20-16-10/h3-6H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate?
ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate has a molecular weight of 356.20 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate is sourced from PubChem (CID 43623885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).