5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate

C13H11N2O5S- — CID 54716100

IUPAC5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
SMILESCOc1ccc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1[O-]
InChIInChI=1S/C13H12N2O5S/c1-7-14-15-13(20-7)21-11(12(17)18)6-8-3-4-10(19-2)9(16)5-8/h3-6,16H,1-2H3,(H,17,18)/p-1/b11-6-
InChIKeyYZHGYGGLHZPACX-WDZFZDKYSA-M
MW307.31 g/mol
LogP1.68
Rot. Bonds5

About 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate

5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate (PubChem CID 54716100) has the molecular formula C13H11N2O5S- and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate.

Molecular Properties

Compound Name5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
PubChem CID54716100
Molecular FormulaC13H11N2O5S-
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Name5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
SMILESCOc1ccc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1[O-]
InChIInChI=1S/C13H12N2O5S/c1-7-14-15-13(20-7)21-11(12(17)18)6-8-3-4-10(19-2)9(16)5-8/h3-6,16H,1-2H3,(H,17,18)/p-1/b11-6-
InChIKeyYZHGYGGLHZPACX-WDZFZDKYSA-M
XLogP1.68
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54716105
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706427
(Z)-3-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706589
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid
CID 8606297
(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-(carboxymethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706604
(Z)-3-[4-(cyanomethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706725
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706341

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate?
The IUPAC name of 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate (CID 54716100) is 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate.
What is the SMILES notation for 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate?
The canonical SMILES for 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate is COc1ccc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1[O-].
What is the InChIKey of 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate?
The InChIKey is YZHGYGGLHZPACX-WDZFZDKYSA-M. The full InChI is InChI=1S/C13H12N2O5S/c1-7-14-15-13(20-7)21-11(12(17)18)6-8-3-4-10(19-2)9(16)5-8/h3-6,16H,1-2H3,(H,17,18)/p-1/b11-6-.
What are the key properties of 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate?
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate has a molecular weight of 307.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate is sourced from PubChem (CID 54716100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).