(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

C17H13N3O6S — CID 8706273

IUPAC(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1
InChIInChI=1S/C17H13N3O6S/c1-9-3-4-11(7-13(9)20(23)24)14-6-5-12(26-14)8-15(16(21)22)27-17-19-18-10(2)25-17/h3-8H,1-2H3,(H,21,22)/b15-8+
InChIKeySJHMZQGAFHUPIK-OVCLIPMQSA-N
MW387.37 g/mol
LogP4.07
Rot. Bonds6

About (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 8706273) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
PubChem CID8706273
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1
InChIInChI=1S/C17H13N3O6S/c1-9-3-4-11(7-13(9)20(23)24)14-6-5-12(26-14)8-15(16(21)22)27-17-19-18-10(2)25-17/h3-8H,1-2H3,(H,21,22)/b15-8+
InChIKeySJHMZQGAFHUPIK-OVCLIPMQSA-N
XLogP4.07
TPSA132.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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)-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8606258
(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658323
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706233
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658298
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
CID 8706622
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126341936

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is Cc1nnc(S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1.
What is the InChIKey of (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is SJHMZQGAFHUPIK-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-9-3-4-11(7-13(9)20(23)24)14-6-5-12(26-14)8-15(16(21)22)27-17-19-18-10(2)25-17/h3-8H,1-2H3,(H,21,22)/b15-8+.
What are the key properties of (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 387.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 8706273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).