(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate

C20H14N3O4S- — CID 8706719

IUPAC(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)[O-])o1
InChIInChI=1S/C20H15N3O4S/c1-13-22-23-20(27-13)28-18(19(24)25)10-14-6-8-17(9-7-14)26-12-16-4-2-15(11-21)3-5-16/h2-10H,12H2,1H3,(H,24,25)/p-1/b18-10-
InChIKeyIQFGRYRSSSRCLU-ZDLGFXPLSA-M
MW392.42 g/mol
LogP2.71
Rot. Bonds7

About (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate

(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (PubChem CID 8706719) has the molecular formula C20H14N3O4S- and a molecular weight of 392.42 g/mol. Its IUPAC name is (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
PubChem CID8706719
Molecular FormulaC20H14N3O4S-
Molecular Weight392.42 g/mol
Exact Mass392.07
IUPAC Name(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)[O-])o1
InChIInChI=1S/C20H15N3O4S/c1-13-22-23-20(27-13)28-18(19(24)25)10-14-6-8-17(9-7-14)26-12-16-4-2-15(11-21)3-5-16/h2-10H,12H2,1H3,(H,24,25)/p-1/b18-10-
InChIKeyIQFGRYRSSSRCLU-ZDLGFXPLSA-M
XLogP2.71
TPSA112.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.71
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-[2-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706694
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(Z)-3-[4-(cyanomethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706725
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706427
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706341
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 8606421
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 7801676
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The IUPAC name of (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (CID 8706719) is (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)[O-])o1.
What is the InChIKey of (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The InChIKey is IQFGRYRSSSRCLU-ZDLGFXPLSA-M. The full InChI is InChI=1S/C20H15N3O4S/c1-13-22-23-20(27-13)28-18(19(24)25)10-14-6-8-17(9-7-14)26-12-16-4-2-15(11-21)3-5-16/h2-10H,12H2,1H3,(H,24,25)/p-1/b18-10-.
What are the key properties of (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate has a molecular weight of 392.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 8706719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).