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

C17H9ClFN2O3S- — CID 9033380

IUPAC(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
SMILESO=C([O-])/C(=C\c1ccccc1Cl)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H10ClFN2O3S/c18-13-4-2-1-3-11(13)9-14(16(22)23)25-17-21-20-15(24-17)10-5-7-12(19)8-6-10/h1-9H,(H,22,23)/p-1/b14-9+
InChIKeyQRZKPSPLYGZUNG-NTEUORMPSA-M
MW375.79 g/mol
LogP3.41
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate (PubChem CID 9033380) has the molecular formula C17H9ClFN2O3S- and a molecular weight of 375.79 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
PubChem CID9033380
Molecular FormulaC17H9ClFN2O3S-
Molecular Weight375.79 g/mol
Exact Mass375.00
IUPAC Name(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
SMILESO=C([O-])/C(=C\c1ccccc1Cl)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H10ClFN2O3S/c18-13-4-2-1-3-11(13)9-14(16(22)23)25-17-21-20-15(24-17)10-5-7-12(19)8-6-10/h1-9H,(H,22,23)/p-1/b14-9+
InChIKeyQRZKPSPLYGZUNG-NTEUORMPSA-M
XLogP3.41
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
CID 9033426
(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
2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
CID 54702540
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 9033446
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 8705776
(E)-3-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 6387124
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 56763911
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7277655
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate (CID 9033380) is (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate is O=C([O-])/C(=C\c1ccccc1Cl)Sc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate?
The InChIKey is QRZKPSPLYGZUNG-NTEUORMPSA-M. The full InChI is InChI=1S/C17H10ClFN2O3S/c18-13-4-2-1-3-11(13)9-14(16(22)23)25-17-21-20-15(24-17)10-5-7-12(19)8-6-10/h1-9H,(H,22,23)/p-1/b14-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate?
(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate has a molecular weight of 375.79 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate is sourced from PubChem (CID 9033380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).