[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C16H12BrN3O3S — CID 16604534

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cs1
InChIInChI=1S/C16H12BrN3O3S/c1-10-18-13(9-24-10)6-7-15(21)22-8-14-19-20-16(23-14)11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3/b7-6+
InChIKeyQJVLDDLTAZLFSM-VOTSOKGWSA-N
MW406.26 g/mol
LogP4.02
Rot. Bonds5

About [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 16604534) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID16604534
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cs1
InChIInChI=1S/C16H12BrN3O3S/c1-10-18-13(9-24-10)6-7-15(21)22-8-14-19-20-16(23-14)11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3/b7-6+
InChIKeyQJVLDDLTAZLFSM-VOTSOKGWSA-N
XLogP4.02
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 16604534) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cs1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is QJVLDDLTAZLFSM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c1-10-18-13(9-24-10)6-7-15(21)22-8-14-19-20-16(23-14)11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3/b7-6+.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 406.26 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 16604534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).