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'}

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Related Compounds

5-(4-Diethylamino-benzylidene)-2-imino-thiazolidin-4-one
CID 5767515
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136961390
5-{[4-(Dimethylamino)phenyl]methylene}-2-pyrrolidinyl-1,3-thiazolin-4-one
CID 1733910
(e)-5-(4-(Dihexylamino)-2-methylbenzylidene)thiazolidine-2,4-dione
CID 129885912
(2Z,5Z)-5-[4-(dimethylamino)benzylidene]-2-[(3,5-dimethylphenyl)imino]-1,3-thiazolidin-4-one
CID 135642793
5-[4-(diethylamino)benzylidene]-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 938732
(2Z,5Z)-5-[4-(dimethylamino)benzylidene]-2-[(2,3-dimethylphenyl)imino]-1,3-thiazolidin-4-one
CID 135489779
5-[(5-Fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3902202
5-[(5-Fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 3952890
3-Ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4040792
(5Z)-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5952188
(5Z)-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 5968055

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).