(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid

C19H16N2O6S — CID 124651744

IUPAC(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(O)c3)C(=O)O)o2)c1
InChIInChI=1S/C19H16N2O6S/c1-25-14-8-12(9-15(10-14)26-2)17-20-21-19(27-17)28-16(18(23)24)7-11-4-3-5-13(22)6-11/h3-10,22H,1-2H3,(H,23,24)/b16-7-
InChIKeyYRFBHILTOUTMTM-APSNUPSMSA-N
MW400.41 g/mol
LogP3.68
Rot. Bonds7

About (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid

(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid (PubChem CID 124651744) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
PubChem CID124651744
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(O)c3)C(=O)O)o2)c1
InChIInChI=1S/C19H16N2O6S/c1-25-14-8-12(9-15(10-14)26-2)17-20-21-19(27-17)28-16(18(23)24)7-11-4-3-5-13(22)6-11/h3-10,22H,1-2H3,(H,23,24)/b16-7-
InChIKeyYRFBHILTOUTMTM-APSNUPSMSA-N
XLogP3.68
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
(Z)-3-[3-(carboxymethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706604
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 9033452
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
CID 54716100
S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate
CID 9067429
2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
CID 54702540
(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
CID 8705938
(E)-3-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 6387124
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid (CID 124651744) is (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid is COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(O)c3)C(=O)O)o2)c1.
What is the InChIKey of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is YRFBHILTOUTMTM-APSNUPSMSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-25-14-8-12(9-15(10-14)26-2)17-20-21-19(27-17)28-16(18(23)24)7-11-4-3-5-13(22)6-11/h3-10,22H,1-2H3,(H,23,24)/b16-7-.
What are the key properties of (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 400.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 124651744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).