[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate

C14H14BrN3O3S — CID 8535395

IUPAC[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O3S/c1-3-11-12(22-18-17-11)14(20)21-8(2)13(19)16-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,19)/t8-/m1/s1
InChIKeyYFOAWHUMOVHGHG-MRVPVSSYSA-N
MW384.26 g/mol
LogP3.05
Rot. Bonds5

About [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535395) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8535395
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O3S/c1-3-11-12(22-18-17-11)14(20)21-8(2)13(19)16-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,19)/t8-/m1/s1
InChIKeyYFOAWHUMOVHGHG-MRVPVSSYSA-N
XLogP3.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535392
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535146
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192400
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535258
[2-(4-acetamidophenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535449
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535621
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673311
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
2-(4-bromophenoxy)-N-(4-ethylphenyl)propanamide
CID 132791420
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate (CID 8535395) is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is YFOAWHUMOVHGHG-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-3-11-12(22-18-17-11)14(20)21-8(2)13(19)16-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,19)/t8-/m1/s1.
What are the key properties of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate?
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 384.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).