(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

C18H15N3O6S — CID 8706482

IUPAC(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
SMILESCc1nnc(S/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1
InChIInChI=1S/C18H15N3O6S/c1-9-6-12(7-14(10(9)2)21(24)25)15-5-4-13(27-15)8-16(17(22)23)28-18-20-19-11(3)26-18/h4-8H,1-3H3,(H,22,23)/b16-8+
InChIKeyZGKZSAZDHMFXDX-LZYBPNLTSA-N
MW401.40 g/mol
LogP4.38
Rot. Bonds6

About (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

(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 (PubChem CID 8706482) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8706482
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name(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
SMILESCc1nnc(S/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1
InChIInChI=1S/C18H15N3O6S/c1-9-6-12(7-14(10(9)2)21(24)25)15-5-4-13(27-15)8-16(17(22)23)28-18-20-19-11(3)26-18/h4-8H,1-3H3,(H,22,23)/b16-8+
InChIKeyZGKZSAZDHMFXDX-LZYBPNLTSA-N
XLogP4.38
TPSA132.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.38
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-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8606258
(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
(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)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658298
2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 958116
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706233
(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
N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208953
2-[(5E)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774199
N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6109411
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc(S/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1.
What is the InChIKey of (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?
The InChIKey is ZGKZSAZDHMFXDX-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-9-6-12(7-14(10(9)2)21(24)25)15-5-4-13(27-15)8-16(17(22)23)28-18-20-19-11(3)26-18/h4-8H,1-3H3,(H,22,23)/b16-8+.
What are the key properties of (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?
(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 has a molecular weight of 401.40 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8706482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).