2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate

C12H14ClN3O3S — CID 11313092

IUPAC2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1
InChIInChI=1S/C12H14ClN3O3S/c1-8(15-6-9-7-16-12(13)20-9)10(5-14)11(17)19-4-3-18-2/h7,15H,3-4,6H2,1-2H3/b10-8-
InChIKeyGKVUNCIBIULJMS-NTMALXAHSA-N
MW315.78 g/mol
LogP1.87
Rot. Bonds7

About 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate

2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate (PubChem CID 11313092) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
PubChem CID11313092
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1
InChIInChI=1S/C12H14ClN3O3S/c1-8(15-6-9-7-16-12(13)20-9)10(5-14)11(17)19-4-3-18-2/h7,15H,3-4,6H2,1-2H3/b10-8-
InChIKeyGKVUNCIBIULJMS-NTMALXAHSA-N
XLogP1.87
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.87
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-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
The IUPAC name of 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate (CID 11313092) is 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate.
What is the SMILES notation for 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
The canonical SMILES for 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate is COCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1.
What is the InChIKey of 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
The InChIKey is GKVUNCIBIULJMS-NTMALXAHSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-8(15-6-9-7-16-12(13)20-9)10(5-14)11(17)19-4-3-18-2/h7,15H,3-4,6H2,1-2H3/b10-8-.
What are the key properties of 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate has a molecular weight of 315.78 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate is sourced from PubChem (CID 11313092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).