2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate

C15H20BrN3O3S — CID 101458297

IUPAC2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/NCc1cnc(Br)s1)C(C)C
InChIInChI=1S/C15H20BrN3O3S/c1-4-21-5-6-22-14(20)12(7-17)13(10(2)3)18-8-11-9-19-15(16)23-11/h9-10,18H,4-6,8H2,1-3H3/b13-12+
InChIKeyRBHZNOYCNLDBKC-OUKQBFOZSA-N
MW402.31 g/mol
LogP3.01
Rot. Bonds9

About 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate

2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate (PubChem CID 101458297) has the molecular formula C15H20BrN3O3S and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate
PubChem CID101458297
Molecular FormulaC15H20BrN3O3S
Molecular Weight402.31 g/mol
Exact Mass401.04
IUPAC Name2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/NCc1cnc(Br)s1)C(C)C
InChIInChI=1S/C15H20BrN3O3S/c1-4-21-5-6-22-14(20)12(7-17)13(10(2)3)18-8-11-9-19-15(16)23-11/h9-10,18H,4-6,8H2,1-3H3/b13-12+
InChIKeyRBHZNOYCNLDBKC-OUKQBFOZSA-N
XLogP3.01
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate (CID 101458297) is 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(/NCc1cnc(Br)s1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate?
The InChIKey is RBHZNOYCNLDBKC-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H20BrN3O3S/c1-4-21-5-6-22-14(20)12(7-17)13(10(2)3)18-8-11-9-19-15(16)23-11/h9-10,18H,4-6,8H2,1-3H3/b13-12+.
What are the key properties of 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate?
2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate has a molecular weight of 402.31 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate is sourced from PubChem (CID 101458297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).