2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one

C16H19N3OS — CID 3892718

IUPAC2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(N2CCCC2)c(C)cc1C=C1SC(N)=NC1=O
InChIInChI=1S/C16H19N3OS/c1-10-8-13(19-5-3-4-6-19)11(2)7-12(10)9-14-15(20)18-16(17)21-14/h7-9H,3-6H2,1-2H3,(H2,17,18,20)
InChIKeyGJBZYGMGGXRVOZ-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.83
Rot. Bonds2

About 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 3892718) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID3892718
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(N2CCCC2)c(C)cc1C=C1SC(N)=NC1=O
InChIInChI=1S/C16H19N3OS/c1-10-8-13(19-5-3-4-6-19)11(2)7-12(10)9-14-15(20)18-16(17)21-14/h7-9H,3-6H2,1-2H3,(H2,17,18,20)
InChIKeyGJBZYGMGGXRVOZ-UHFFFAOYSA-N
XLogP2.83
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one 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 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one (CID 3892718) is 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one is Cc1cc(N2CCCC2)c(C)cc1C=C1SC(N)=NC1=O.
What is the InChIKey of 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is GJBZYGMGGXRVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-8-13(19-5-3-4-6-19)11(2)7-12(10)9-14-15(20)18-16(17)21-14/h7-9H,3-6H2,1-2H3,(H2,17,18,20).
What are the key properties of 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 301.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3892718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).