(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate

C12H8N3O5S- — CID 8706532

IUPAC(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1nnc(S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1
InChIInChI=1S/C12H9N3O5S/c1-7-13-14-12(20-7)21-10(11(16)17)6-8-2-4-9(5-3-8)15(18)19/h2-6H,1H3,(H,16,17)/p-1/b10-6+
InChIKeyOHLLXZPQBNOIDH-UXBLZVDNSA-M
MW306.28 g/mol
LogP1.17
Rot. Bonds5

About (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate

(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 8706532) has the molecular formula C12H8N3O5S- and a molecular weight of 306.28 g/mol. Its IUPAC name is (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
PubChem CID8706532
Molecular FormulaC12H8N3O5S-
Molecular Weight306.28 g/mol
Exact Mass306.02
IUPAC Name(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1nnc(S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1
InChIInChI=1S/C12H9N3O5S/c1-7-13-14-12(20-7)21-10(11(16)17)6-8-2-4-9(5-3-8)15(18)19/h2-6H,1H3,(H,16,17)/p-1/b10-6+
InChIKeyOHLLXZPQBNOIDH-UXBLZVDNSA-M
XLogP1.17
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
CID 8706619
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124666630
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706719
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706427
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-thiophen-2-ylprop-2-enoate
CID 8706424
(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 9031214
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706410
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706233
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate (CID 8706532) is (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate is Cc1nnc(S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1.
What is the InChIKey of (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is OHLLXZPQBNOIDH-UXBLZVDNSA-M. The full InChI is InChI=1S/C12H9N3O5S/c1-7-13-14-12(20-7)21-10(11(16)17)6-8-2-4-9(5-3-8)15(18)19/h2-6H,1H3,(H,16,17)/p-1/b10-6+.
What are the key properties of (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate?
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 306.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8706532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).