2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate

C13H10BrN2O5S- — CID 54716105

IUPAC2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCOc1cc(/C=C(/Sc2nnc(C)o2)C(=O)O)cc(Br)c1[O-]
InChIInChI=1S/C13H11BrN2O5S/c1-6-15-16-13(21-6)22-10(12(18)19)5-7-3-8(14)11(17)9(4-7)20-2/h3-5,17H,1-2H3,(H,18,19)/p-1/b10-5+
InChIKeyAUSCFZHRZXYIDZ-BJMVGYQFSA-M
MW386.20 g/mol
LogP2.44
Rot. Bonds5

About 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate

2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate (PubChem CID 54716105) has the molecular formula C13H10BrN2O5S- and a molecular weight of 386.20 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
PubChem CID54716105
Molecular FormulaC13H10BrN2O5S-
Molecular Weight386.20 g/mol
Exact Mass384.95
IUPAC Name2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCOc1cc(/C=C(/Sc2nnc(C)o2)C(=O)O)cc(Br)c1[O-]
InChIInChI=1S/C13H11BrN2O5S/c1-6-15-16-13(21-6)22-10(12(18)19)5-7-3-8(14)11(17)9(4-7)20-2/h3-5,17H,1-2H3,(H,18,19)/p-1/b10-5+
InChIKeyAUSCFZHRZXYIDZ-BJMVGYQFSA-M
XLogP2.44
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 52.44
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
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
CID 54716100
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706427
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid
CID 8606297
(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
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706734
(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)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124666653
2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
CID 54702540

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The IUPAC name of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate (CID 54716105) is 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate.
What is the SMILES notation for 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The canonical SMILES for 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate is COc1cc(/C=C(/Sc2nnc(C)o2)C(=O)O)cc(Br)c1[O-].
What is the InChIKey of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The InChIKey is AUSCFZHRZXYIDZ-BJMVGYQFSA-M. The full InChI is InChI=1S/C13H11BrN2O5S/c1-6-15-16-13(21-6)22-10(12(18)19)5-7-3-8(14)11(17)9(4-7)20-2/h3-5,17H,1-2H3,(H,18,19)/p-1/b10-5+.
What are the key properties of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate has a molecular weight of 386.20 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate is sourced from PubChem (CID 54716105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).