(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate

C15H15N2O5S- — CID 8706427

IUPAC(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OC
InChIInChI=1S/C15H16N2O5S/c1-4-21-12-7-10(5-6-11(12)20-3)8-13(14(18)19)23-15-17-16-9(2)22-15/h5-8H,4H2,1-3H3,(H,18,19)/p-1/b13-8-
InChIKeyHZCLCSWFKNQQMA-JYRVWZFOSA-M
MW335.36 g/mol
LogP1.67
Rot. Bonds7

About (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate

(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (PubChem CID 8706427) has the molecular formula C15H15N2O5S- and a molecular weight of 335.36 g/mol. Its IUPAC name is (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
PubChem CID8706427
Molecular FormulaC15H15N2O5S-
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC Name(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OC
InChIInChI=1S/C15H16N2O5S/c1-4-21-12-7-10(5-6-11(12)20-3)8-13(14(18)19)23-15-17-16-9(2)22-15/h5-8H,4H2,1-3H3,(H,18,19)/p-1/b13-8-
InChIKeyHZCLCSWFKNQQMA-JYRVWZFOSA-M
XLogP1.67
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706589
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
CID 54716100
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid
CID 8606297
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54716105
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
3-(3-ethoxy-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335593

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The IUPAC name of (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (CID 8706427) is (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OC.
What is the InChIKey of (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The InChIKey is HZCLCSWFKNQQMA-JYRVWZFOSA-M. The full InChI is InChI=1S/C15H16N2O5S/c1-4-21-12-7-10(5-6-11(12)20-3)8-13(14(18)19)23-15-17-16-9(2)22-15/h5-8H,4H2,1-3H3,(H,18,19)/p-1/b13-8-.
What are the key properties of (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate has a molecular weight of 335.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 8706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).