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

C13H8N2O5S-2 — CID 8706619

IUPAC4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
SMILESCc1nnc(S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)[O-])o1
InChIInChI=1S/C13H10N2O5S/c1-7-14-15-13(20-7)21-10(12(18)19)6-8-2-4-9(5-3-8)11(16)17/h2-6H,1H3,(H,16,17)(H,18,19)/p-2/b10-6-
InChIKeyCXMJJKWMCHNDQH-POHAHGRESA-L
MW304.28 g/mol
LogP-0.38
Rot. Bonds5

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

4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate (PubChem CID 8706619) has the molecular formula C13H8N2O5S-2 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
PubChem CID8706619
Molecular FormulaC13H8N2O5S-2
Molecular Weight304.28 g/mol
Exact Mass304.02
IUPAC Name4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
SMILESCc1nnc(S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)[O-])o1
InChIInChI=1S/C13H10N2O5S/c1-7-14-15-13(20-7)21-10(12(18)19)6-8-2-4-9(5-3-8)11(16)17/h2-6H,1H3,(H,16,17)(H,18,19)/p-2/b10-6-
InChIKeyCXMJJKWMCHNDQH-POHAHGRESA-L
XLogP-0.38
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate?
The IUPAC name of 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate (CID 8706619) is 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate.
What is the SMILES notation for 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate?
The canonical SMILES for 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate is Cc1nnc(S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)[O-])o1.
What is the InChIKey of 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate?
The InChIKey is CXMJJKWMCHNDQH-POHAHGRESA-L. The full InChI is InChI=1S/C13H10N2O5S/c1-7-14-15-13(20-7)21-10(12(18)19)6-8-2-4-9(5-3-8)11(16)17/h2-6H,1H3,(H,16,17)(H,18,19)/p-2/b10-6-.
What are the key properties of 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate?
4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate has a molecular weight of 304.28 g/mol, XLogP of -0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate is sourced from PubChem (CID 8706619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).