1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone

C15H17BrN2OS — CID 69189060

IUPAC1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone
SMILESCCCCN1N=C(C)SC1=CC(=O)c1ccccc1Br
InChIInChI=1S/C15H17BrN2OS/c1-3-4-9-18-15(20-11(2)17-18)10-14(19)12-7-5-6-8-13(12)16/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPBBYDQYVMLBNGF-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.66
Rot. Bonds5

About 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone

1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone (PubChem CID 69189060) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone
PubChem CID69189060
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone
SMILESCCCCN1N=C(C)SC1=CC(=O)c1ccccc1Br
InChIInChI=1S/C15H17BrN2OS/c1-3-4-9-18-15(20-11(2)17-18)10-14(19)12-7-5-6-8-13(12)16/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPBBYDQYVMLBNGF-UHFFFAOYSA-N
XLogP4.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone (CID 69189060) is 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone is CCCCN1N=C(C)SC1=CC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone?
The InChIKey is PBBYDQYVMLBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-3-4-9-18-15(20-11(2)17-18)10-14(19)12-7-5-6-8-13(12)16/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone?
1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone has a molecular weight of 353.29 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone is sourced from PubChem (CID 69189060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).