[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C14H14BrN3O3S — CID 8535910

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C14H14BrN3O3S/c1-3-10-13(22-18-17-10)14(20)21-7-12(19)16-11-5-4-9(15)6-8(11)2/h4-6H,3,7H2,1-2H3,(H,16,19)
InChIKeyQFQRKKZDEAXLSA-UHFFFAOYSA-N
MW384.26 g/mol
LogP2.97
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535910) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8535910
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C14H14BrN3O3S/c1-3-10-13(22-18-17-10)14(20)21-7-12(19)16-11-5-4-9(15)6-8(11)2/h4-6H,3,7H2,1-2H3,(H,16,19)
InChIKeyQFQRKKZDEAXLSA-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8534866
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8534727
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394390
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535714
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535641
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394303
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549433
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8535910) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is QFQRKKZDEAXLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-3-10-13(22-18-17-10)14(20)21-7-12(19)16-11-5-4-9(15)6-8(11)2/h4-6H,3,7H2,1-2H3,(H,16,19).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 384.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).