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

C13H11N3O5S — CID 124666630

IUPAC(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCCc1nnc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)o1
InChIInChI=1S/C13H11N3O5S/c1-2-11-14-15-13(21-11)22-10(12(17)18)7-8-3-5-9(6-4-8)16(19)20/h3-7H,2H2,1H3,(H,17,18)/b10-7-
InChIKeyAALQRAUNYYMLEA-YFHOEESVSA-N
MW321.31 g/mol
LogP2.76
Rot. Bonds6

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

(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 124666630) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID124666630
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCCc1nnc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)o1
InChIInChI=1S/C13H11N3O5S/c1-2-11-14-15-13(21-11)22-10(12(17)18)7-8-3-5-9(6-4-8)16(19)20/h3-7H,2H2,1H3,(H,17,18)/b10-7-
InChIKeyAALQRAUNYYMLEA-YFHOEESVSA-N
XLogP2.76
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid
CID 8606297
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 8606421
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124662118
(E)-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8606258
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 124662201
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 8706175
(E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid
CID 9032892
(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid
CID 124658278
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid (CID 124666630) is (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid is CCc1nnc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)o1.
What is the InChIKey of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is AALQRAUNYYMLEA-YFHOEESVSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-2-11-14-15-13(21-11)22-10(12(17)18)7-8-3-5-9(6-4-8)16(19)20/h3-7H,2H2,1H3,(H,17,18)/b10-7-.
What are the key properties of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid?
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 321.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 124666630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).