(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

C19H17N3O6S — CID 8606258

IUPAC(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
SMILESCCc1nnc(S/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1
InChIInChI=1S/C19H17N3O6S/c1-4-17-20-21-19(28-17)29-16(18(23)24)9-13-5-6-15(27-13)12-7-10(2)11(3)14(8-12)22(25)26/h5-9H,4H2,1-3H3,(H,23,24)/b16-9+
InChIKeyJYHQQKFRKIJIPC-CXUHLZMHSA-N
MW415.43 g/mol
LogP4.63
Rot. Bonds7

About (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

(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 (PubChem CID 8606258) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8606258
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name(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
SMILESCCc1nnc(S/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)O)o1
InChIInChI=1S/C19H17N3O6S/c1-4-17-20-21-19(28-17)29-16(18(23)24)9-13-5-6-15(27-13)12-7-10(2)11(3)14(8-12)22(25)26/h5-9H,4H2,1-3H3,(H,23,24)/b16-9+
InChIKeyJYHQQKFRKIJIPC-CXUHLZMHSA-N
XLogP4.63
TPSA132.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.63
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-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706273
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124666630
3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate
CID 8606472
2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 958116
(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate
CID 8706140
(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-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 124662201
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
(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
N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208953
ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285991

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nnc(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-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is JYHQQKFRKIJIPC-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-4-17-20-21-19(28-17)29-16(18(23)24)9-13-5-6-15(27-13)12-7-10(2)11(3)14(8-12)22(25)26/h5-9H,4H2,1-3H3,(H,23,24)/b16-9+.
What are the key properties of (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?
(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 has a molecular weight of 415.43 g/mol, XLogP of 4.63, 7 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-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 8606258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).