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

C16H10BrN2O4S- — CID 8706233

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCc1nnc(S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])o1
InChIInChI=1S/C16H11BrN2O4S/c1-9-18-19-16(22-9)24-14(15(20)21)8-12-6-7-13(23-12)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,20,21)/p-1/b14-8+
InChIKeyUTQDOVZNDJBZMM-RIYZIHGNSA-M
MW406.24 g/mol
LogP3.28
Rot. Bonds5

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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (PubChem CID 8706233) has the molecular formula C16H10BrN2O4S- and a molecular weight of 406.24 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
PubChem CID8706233
Molecular FormulaC16H10BrN2O4S-
Molecular Weight406.24 g/mol
Exact Mass404.96
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCc1nnc(S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])o1
InChIInChI=1S/C16H11BrN2O4S/c1-9-18-19-16(22-9)24-14(15(20)21)8-12-6-7-13(23-12)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,20,21)/p-1/b14-8+
InChIKeyUTQDOVZNDJBZMM-RIYZIHGNSA-M
XLogP3.28
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.28
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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Related Compounds

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267
4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
CID 8706622
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoate
CID 8706291
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706273
4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
CID 8706619
(E)-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706482
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-thiophen-2-ylprop-2-enoate
CID 8706424
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
CID 104503771
3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate
CID 8606472
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (CID 8706233) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is Cc1nnc(S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])o1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The InChIKey is UTQDOVZNDJBZMM-RIYZIHGNSA-M. The full InChI is InChI=1S/C16H11BrN2O4S/c1-9-18-19-16(22-9)24-14(15(20)21)8-12-6-7-13(23-12)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,20,21)/p-1/b14-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate has a molecular weight of 406.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 8706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).