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

C13H16ClN3O3S — CID 11163307

IUPAC2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1
InChIInChI=1S/C13H16ClN3O3S/c1-3-19-4-5-20-12(18)11(6-15)9(2)16-7-10-8-17-13(14)21-10/h8,16H,3-5,7H2,1-2H3/b11-9-
InChIKeyPWRLAZHNVUUDHU-LUAWRHEFSA-N
MW329.81 g/mol
LogP2.26
Rot. Bonds8

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

2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate (PubChem CID 11163307) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
PubChem CID11163307
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1
InChIInChI=1S/C13H16ClN3O3S/c1-3-19-4-5-20-12(18)11(6-15)9(2)16-7-10-8-17-13(14)21-10/h8,16H,3-5,7H2,1-2H3/b11-9-
InChIKeyPWRLAZHNVUUDHU-LUAWRHEFSA-N
XLogP2.26
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.26
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 (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate (CID 11163307) is 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate is CCOCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
The InChIKey is PWRLAZHNVUUDHU-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-3-19-4-5-20-12(18)11(6-15)9(2)16-7-10-8-17-13(14)21-10/h8,16H,3-5,7H2,1-2H3/b11-9-.
What are the key properties of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate?
2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate has a molecular weight of 329.81 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanobut-2-enoate is sourced from PubChem (CID 11163307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).