(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid

C21H20N2O5S — CID 8606421

IUPAC(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1nnc(S/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)C(=O)O)o1
InChIInChI=1S/C21H20N2O5S/c1-3-19-22-23-21(28-19)29-18(20(24)25)12-14-4-10-17(11-5-14)27-13-15-6-8-16(26-2)9-7-15/h4-12H,3,13H2,1-2H3,(H,24,25)/b18-12-
InChIKeyBCOKXPARPYOPMJ-PDGQHHTCSA-N
MW412.47 g/mol
LogP4.44
Rot. Bonds9

About (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid

(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 8606421) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID8606421
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1nnc(S/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)C(=O)O)o1
InChIInChI=1S/C21H20N2O5S/c1-3-19-22-23-21(28-19)29-18(20(24)25)12-14-4-10-17(11-5-14)27-13-15-6-8-16(26-2)9-7-15/h4-12H,3,13H2,1-2H3,(H,24,25)/b18-12-
InChIKeyBCOKXPARPYOPMJ-PDGQHHTCSA-N
XLogP4.44
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid
CID 8606297
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124666630
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 124662201
2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
CID 72968223
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706341
(Z)-3-[4-(cyanomethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706725
(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706719
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124666653
(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
CID 8705938
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 8706175

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid (CID 8606421) is (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid is CCc1nnc(S/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)C(=O)O)o1.
What is the InChIKey of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is BCOKXPARPYOPMJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-19-22-23-21(28-19)29-18(20(24)25)12-14-4-10-17(11-5-14)27-13-15-6-8-16(26-2)9-7-15/h4-12H,3,13H2,1-2H3,(H,24,25)/b18-12-.
What are the key properties of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 412.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 8606421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).