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

C12H9N2O4S- — CID 54716101

IUPAC4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
SMILESCc1nnc(S/C(=C\c2ccc([O-])cc2)C(=O)O)o1
InChIInChI=1S/C12H10N2O4S/c1-7-13-14-12(18-7)19-10(11(16)17)6-8-2-4-9(15)5-3-8/h2-6,15H,1H3,(H,16,17)/p-1/b10-6-
InChIKeyNOSYMWZRIZPACS-POHAHGRESA-M
MW277.28 g/mol
LogP1.67
Rot. Bonds4

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

4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate (PubChem CID 54716101) has the molecular formula C12H9N2O4S- and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate.

Molecular Properties

Compound Name4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
PubChem CID54716101
Molecular FormulaC12H9N2O4S-
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
SMILESCc1nnc(S/C(=C\c2ccc([O-])cc2)C(=O)O)o1
InChIInChI=1S/C12H10N2O4S/c1-7-13-14-12(18-7)19-10(11(16)17)6-8-2-4-9(15)5-3-8/h2-6,15H,1H3,(H,16,17)/p-1/b10-6-
InChIKeyNOSYMWZRIZPACS-POHAHGRESA-M
XLogP1.67
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate?
The IUPAC name of 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate (CID 54716101) is 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate.
What is the SMILES notation for 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate?
The canonical SMILES for 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate is Cc1nnc(S/C(=C\c2ccc([O-])cc2)C(=O)O)o1.
What is the InChIKey of 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate?
The InChIKey is NOSYMWZRIZPACS-POHAHGRESA-M. The full InChI is InChI=1S/C12H10N2O4S/c1-7-13-14-12(18-7)19-10(11(16)17)6-8-2-4-9(15)5-3-8/h2-6,15H,1H3,(H,16,17)/p-1/b10-6-.
What are the key properties of 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate?
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate has a molecular weight of 277.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate is sourced from PubChem (CID 54716101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).