1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

C23H26N4OS — CID 5133404

IUPAC1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCN2CCCC2=O)cc1C
InChIInChI=1S/C23H26N4OS/c1-17-8-9-19(14-18(17)2)21-16-29-23(25-20-6-3-10-24-15-20)27(21)13-5-12-26-11-4-7-22(26)28/h3,6,8-10,14-16H,4-5,7,11-13H2,1-2H3/b25-23-
InChIKeyQOZWSCBQMMDZSI-BZZOAKBMSA-N
MW406.56 g/mol
LogP4.47
Rot. Bonds6

About 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 5133404) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID5133404
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCN2CCCC2=O)cc1C
InChIInChI=1S/C23H26N4OS/c1-17-8-9-19(14-18(17)2)21-16-29-23(25-20-6-3-10-24-15-20)27(21)13-5-12-26-11-4-7-22(26)28/h3,6,8-10,14-16H,4-5,7,11-13H2,1-2H3/b25-23-
InChIKeyQOZWSCBQMMDZSI-BZZOAKBMSA-N
XLogP4.47
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 3911113
N-(2,6-dimethylphenyl)-2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(2-pyridin-2-ylethyl)-1,3-thiazolidin-5-yl]acetamide
CID 4204136
3-[2-(4-Tert-butyl-2,6-dimethylphenyl)ethyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 16266820
(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127038136
(5E)-2-phenylimino-5-[(4-propan-2-ylphenyl)methylidene]-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one
CID 145958223
1,5-Dimethyl-4-(4-naphthalen-2-yl-2-pyridin-3-ylimino-1,3-thiazol-3-yl)-2-phenylpyrazol-3-one
CID 177659675
1-[(4aR,7aS)-2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone
CID 57827226
1-[2-Amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone
CID 70259770
1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 171566642
(5Z)-5-[1-(4-fluorophenyl)ethylidene]-3-methyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842221
(5Z)-3-ethyl-5-[1-(4-fluorophenyl)ethylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842324
(5Z)-5-[1-(4-fluorophenyl)ethylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842427

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 5133404) is 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is Cc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCN2CCCC2=O)cc1C.
What is the InChIKey of 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is QOZWSCBQMMDZSI-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-8-9-19(14-18(17)2)21-16-29-23(25-20-6-3-10-24-15-20)27(21)13-5-12-26-11-4-7-22(26)28/h3,6,8-10,14-16H,4-5,7,11-13H2,1-2H3/b25-23-.
What are the key properties of 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 406.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 5133404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).