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

C15H20ClN3O3S — CID 91262325

IUPAC2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)C(C#N)=C(C(C)C)N(C)c1cnc(Cl)s1
InChIInChI=1S/C15H20ClN3O3S/c1-5-21-6-7-22-14(20)11(8-17)13(10(2)3)19(4)12-9-18-15(16)23-12/h9-10H,5-7H2,1-4H3
InChIKeyLXKHPBUSHLZOPW-UHFFFAOYSA-N
MW357.86 g/mol
LogP3.25
Rot. Bonds8

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

2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate (PubChem CID 91262325) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate
PubChem CID91262325
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC Name2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)C(C#N)=C(C(C)C)N(C)c1cnc(Cl)s1
InChIInChI=1S/C15H20ClN3O3S/c1-5-21-6-7-22-14(20)11(8-17)13(10(2)3)19(4)12-9-18-15(16)23-12/h9-10H,5-7H2,1-4H3
InChIKeyLXKHPBUSHLZOPW-UHFFFAOYSA-N
XLogP3.25
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.25
H-Bond Donors ≤ 50
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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Related Compounds

Ethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyanohex-2-enoate
CID 174464296

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate (CID 91262325) is 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate is CCOCCOC(=O)C(C#N)=C(C(C)C)N(C)c1cnc(Cl)s1.
What is the InChIKey of 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate?
The InChIKey is LXKHPBUSHLZOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-5-21-6-7-22-14(20)11(8-17)13(10(2)3)19(4)12-9-18-15(16)23-12/h9-10H,5-7H2,1-4H3.
What are the key properties of 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate?
2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate has a molecular weight of 357.86 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate is sourced from PubChem (CID 91262325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).