(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate

C18H12FN2O3S- — CID 9033426

IUPAC(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C(/Sc1nnc(-c2ccc(F)cc2)o1)C(=O)[O-]
InChIInChI=1S/C18H13FN2O3S/c1-11-4-2-3-5-13(11)10-15(17(22)23)25-18-21-20-16(24-18)12-6-8-14(19)9-7-12/h2-10H,1H3,(H,22,23)/p-1/b15-10+
InChIKeyPZLUYAMWHBUCOT-XNTDXEJSSA-M
MW355.37 g/mol
LogP3.07
Rot. Bonds5

About (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate

(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate (PubChem CID 9033426) has the molecular formula C18H12FN2O3S- and a molecular weight of 355.37 g/mol. Its IUPAC name is (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
PubChem CID9033426
Molecular FormulaC18H12FN2O3S-
Molecular Weight355.37 g/mol
Exact Mass355.06
IUPAC Name(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C(/Sc1nnc(-c2ccc(F)cc2)o1)C(=O)[O-]
InChIInChI=1S/C18H13FN2O3S/c1-11-4-2-3-5-13(11)10-15(17(22)23)25-18-21-20-16(24-18)12-6-8-14(19)9-7-12/h2-10H,1H3,(H,22,23)/p-1/b15-10+
InChIKeyPZLUYAMWHBUCOT-XNTDXEJSSA-M
XLogP3.07
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033380
(E)-3-(4-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033393
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 9033452
(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706410
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 9033446
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
CID 54702540
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
(E)-3-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 6387124
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate (CID 9033426) is (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C(/Sc1nnc(-c2ccc(F)cc2)o1)C(=O)[O-].
What is the InChIKey of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is PZLUYAMWHBUCOT-XNTDXEJSSA-M. The full InChI is InChI=1S/C18H13FN2O3S/c1-11-4-2-3-5-13(11)10-15(17(22)23)25-18-21-20-16(24-18)12-6-8-14(19)9-7-12/h2-10H,1H3,(H,22,23)/p-1/b15-10+.
What are the key properties of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate?
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 355.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 9033426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).