2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C15H15Br2N3O3S — CID 24979114

IUPAC2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(Br)cc2Br)no1
InChIInChI=1S/C15H15Br2N3O3S/c1-8-5-13(20-23-8)19-15(22)9(2)24-7-14(21)18-12-4-3-10(16)6-11(12)17/h3-6,9H,7H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyZZYYVUQJRQHUSK-UHFFFAOYSA-N
MW477.18 g/mol
LogP4.21
Rot. Bonds6

About 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 24979114) has the molecular formula C15H15Br2N3O3S and a molecular weight of 477.18 g/mol. Its IUPAC name is 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID24979114
Molecular FormulaC15H15Br2N3O3S
Molecular Weight477.18 g/mol
Exact Mass474.92
IUPAC Name2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(Br)cc2Br)no1
InChIInChI=1S/C15H15Br2N3O3S/c1-8-5-13(20-23-8)19-15(22)9(2)24-7-14(21)18-12-4-3-10(16)6-11(12)17/h3-6,9H,7H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyZZYYVUQJRQHUSK-UHFFFAOYSA-N
XLogP4.21
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.18
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 24979114) is 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(Br)cc2Br)no1.
What is the InChIKey of 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is ZZYYVUQJRQHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3O3S/c1-8-5-13(20-23-8)19-15(22)9(2)24-7-14(21)18-12-4-3-10(16)6-11(12)17/h3-6,9H,7H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 477.18 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 24979114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).