(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate

C19H14ClN2O4S- — CID 8705888

IUPAC(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1
InChIInChI=1S/C19H15ClN2O4S/c1-2-25-15-9-3-12(4-10-15)11-16(18(23)24)27-19-22-21-17(26-19)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3,(H,23,24)/p-1/b16-11-
InChIKeyWBMMEURKBURPSH-WJDWOHSUSA-M
MW401.85 g/mol
LogP3.67
Rot. Bonds7

About (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate

(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8705888) has the molecular formula C19H14ClN2O4S- and a molecular weight of 401.85 g/mol. Its IUPAC name is (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8705888
Molecular FormulaC19H14ClN2O4S-
Molecular Weight401.85 g/mol
Exact Mass401.04
IUPAC Name(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1
InChIInChI=1S/C19H15ClN2O4S/c1-2-25-15-9-3-12(4-10-15)11-16(18(23)24)27-19-22-21-17(26-19)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3,(H,23,24)/p-1/b16-11-
InChIKeyWBMMEURKBURPSH-WJDWOHSUSA-M
XLogP3.67
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
CID 8705938
(E)-3-(4-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033393
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 8719964
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706427
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 5121950
3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 4258591
(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033380
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate (CID 8705888) is (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1.
What is the InChIKey of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is WBMMEURKBURPSH-WJDWOHSUSA-M. The full InChI is InChI=1S/C19H15ClN2O4S/c1-2-25-15-9-3-12(4-10-15)11-16(18(23)24)27-19-22-21-17(26-19)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3,(H,23,24)/p-1/b16-11-.
What are the key properties of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate?
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 401.85 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).