ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate

C18H23N3O3S — CID 145341507

IUPACethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate
SMILESC=C(OC)C(C)(C)Cc1csc(C(C)(C(=O)OCC)C(C#N)C#N)n1
InChIInChI=1S/C18H23N3O3S/c1-7-24-16(22)18(5,13(9-19)10-20)15-21-14(11-25-15)8-17(3,4)12(2)23-6/h11,13H,2,7-8H2,1,3-6H3
InChIKeyZSGBUQRQMNYCKB-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.36
Rot. Bonds8

About ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate

ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate (PubChem CID 145341507) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate
PubChem CID145341507
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate
SMILESC=C(OC)C(C)(C)Cc1csc(C(C)(C(=O)OCC)C(C#N)C#N)n1
InChIInChI=1S/C18H23N3O3S/c1-7-24-16(22)18(5,13(9-19)10-20)15-21-14(11-25-15)8-17(3,4)12(2)23-6/h11,13H,2,7-8H2,1,3-6H3
InChIKeyZSGBUQRQMNYCKB-UHFFFAOYSA-N
XLogP3.36
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate (CID 145341507) is ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate is C=C(OC)C(C)(C)Cc1csc(C(C)(C(=O)OCC)C(C#N)C#N)n1.
What is the InChIKey of ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate?
The InChIKey is ZSGBUQRQMNYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-7-24-16(22)18(5,13(9-19)10-20)15-21-14(11-25-15)8-17(3,4)12(2)23-6/h11,13H,2,7-8H2,1,3-6H3.
What are the key properties of ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate?
ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate has a molecular weight of 361.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dicyano-2-[4-(3-methoxy-2,2-dimethylbut-3-enyl)-1,3-thiazol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 145341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).