3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate

C19H14N2O6S-2 — CID 8606472

IUPAC3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate
SMILESCCc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])o1
InChIInChI=1S/C19H16N2O6S/c1-3-16-20-21-19(27-16)28-15(18(24)25)9-11-7-8-14(26-11)12-5-4-6-13(10(12)2)17(22)23/h4-9H,3H2,1-2H3,(H,22,23)(H,24,25)/p-2/b15-9-
InChIKeyAZLHWHDJJNNMED-DHDCSXOGSA-L
MW398.40 g/mol
LogP1.45
Rot. Bonds7

About 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate

3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate (PubChem CID 8606472) has the molecular formula C19H14N2O6S-2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Name3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate
PubChem CID8606472
Molecular FormulaC19H14N2O6S-2
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate
SMILESCCc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])o1
InChIInChI=1S/C19H16N2O6S/c1-3-16-20-21-19(27-16)28-15(18(24)25)9-11-7-8-14(26-11)12-5-4-6-13(10(12)2)17(22)23/h4-9H,3H2,1-2H3,(H,22,23)(H,24,25)/p-2/b15-9-
InChIKeyAZLHWHDJJNNMED-DHDCSXOGSA-L
XLogP1.45
TPSA132.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate
CID 8706140
4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
CID 8706622
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267
(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)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 8606274
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706233
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoate
CID 8706291
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-thiophen-2-ylprop-2-enoate
CID 8706424
4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
CID 8706619
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate?
The IUPAC name of 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate (CID 8606472) is 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate.
What is the SMILES notation for 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate?
The canonical SMILES for 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate is CCc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])o1.
What is the InChIKey of 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate?
The InChIKey is AZLHWHDJJNNMED-DHDCSXOGSA-L. The full InChI is InChI=1S/C19H16N2O6S/c1-3-16-20-21-19(27-16)28-15(18(24)25)9-11-7-8-14(26-11)12-5-4-6-13(10(12)2)17(22)23/h4-9H,3H2,1-2H3,(H,22,23)(H,24,25)/p-2/b15-9-.
What are the key properties of 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate?
3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 398.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 8606472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).