ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate

C14H11ClN4O2Se — CID 12597099

IUPACethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1c[se]c(-c2ccc(Cl)cc2)n1)N=[N+]=[N-]
InChIInChI=1S/C14H11ClN4O2Se/c1-2-21-14(20)12(18-19-16)7-11-8-22-13(17-11)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3/b12-7-
InChIKeyKJHJVSOGUFRIJZ-GHXNOFRVSA-N
MW381.68 g/mol
LogP3.67
Rot. Bonds5

About ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate

ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate (PubChem CID 12597099) has the molecular formula C14H11ClN4O2Se and a molecular weight of 381.68 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate
PubChem CID12597099
Molecular FormulaC14H11ClN4O2Se
Molecular Weight381.68 g/mol
Exact Mass381.97
IUPAC Nameethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1c[se]c(-c2ccc(Cl)cc2)n1)N=[N+]=[N-]
InChIInChI=1S/C14H11ClN4O2Se/c1-2-21-14(20)12(18-19-16)7-11-8-22-13(17-11)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3/b12-7-
InChIKeyKJHJVSOGUFRIJZ-GHXNOFRVSA-N
XLogP3.67
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate (CID 12597099) is ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate is CCOC(=O)/C(=C/c1c[se]c(-c2ccc(Cl)cc2)n1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate?
The InChIKey is KJHJVSOGUFRIJZ-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H11ClN4O2Se/c1-2-21-14(20)12(18-19-16)7-11-8-22-13(17-11)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3/b12-7-.
What are the key properties of ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate?
ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate has a molecular weight of 381.68 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-[2-(4-chlorophenyl)-1,3-selenazol-4-yl]prop-2-enoate is sourced from PubChem (CID 12597099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).