(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid

C18H13FN2O4S — CID 9033452

IUPAC(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccccc1/C=C(/Sc1nnc(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C18H13FN2O4S/c1-24-14-5-3-2-4-12(14)10-15(17(22)23)26-18-21-20-16(25-18)11-6-8-13(19)9-7-11/h2-10H,1H3,(H,22,23)/b15-10+
InChIKeyZZDSZSLDBMSVDM-XNTDXEJSSA-N
MW372.38 g/mol
LogP4.10
Rot. Bonds6

About (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid

(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid (PubChem CID 9033452) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
PubChem CID9033452
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC Name(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccccc1/C=C(/Sc1nnc(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C18H13FN2O4S/c1-24-14-5-3-2-4-12(14)10-15(17(22)23)26-18-21-20-16(25-18)11-6-8-13(19)9-7-11/h2-10H,1H3,(H,22,23)/b15-10+
InChIKeyZZDSZSLDBMSVDM-XNTDXEJSSA-N
XLogP4.10
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-(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-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 124662201
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
CID 9033426
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 9033446
(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033380
(E)-3-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 6387124
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 7632972
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 124651744
(E)-3-(4-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033393
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705837
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid (CID 9033452) is (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid is COc1ccccc1/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-methoxyphenyl)prop-2-enoic acid?
The InChIKey is ZZDSZSLDBMSVDM-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c1-24-14-5-3-2-4-12(14)10-15(17(22)23)26-18-21-20-16(25-18)11-6-8-13(19)9-7-11/h2-10H,1H3,(H,22,23)/b15-10+.
What are the key properties of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid?
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 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-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 9033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).