5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one

C21H21ClFN5OS — CID 135871082

IUPAC5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
SMILESO=C1N/C(=N\CCc2cccs2)C(c2ccc(Cl)c(F)c2)N1CCCn1ccnc1
InChIInChI=1S/C21H21ClFN5OS/c22-17-5-4-15(13-18(17)23)19-20(25-7-6-16-3-1-12-30-16)26-21(29)28(19)10-2-9-27-11-8-24-14-27/h1,3-5,8,11-14,19H,2,6-7,9-10H2,(H,25,26,29)
InChIKeyANYGTCRJVONWRU-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.53
Rot. Bonds8

About 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one

5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one (PubChem CID 135871082) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
PubChem CID135871082
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
SMILESO=C1N/C(=N\CCc2cccs2)C(c2ccc(Cl)c(F)c2)N1CCCn1ccnc1
InChIInChI=1S/C21H21ClFN5OS/c22-17-5-4-15(13-18(17)23)19-20(25-7-6-16-3-1-12-30-16)26-21(29)28(19)10-2-9-27-11-8-24-14-27/h1,3-5,8,11-14,19H,2,6-7,9-10H2,(H,25,26,29)
InChIKeyANYGTCRJVONWRU-UHFFFAOYSA-N
XLogP4.53
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
CID 136600135
4-butylimino-5-(2,3-difluorophenyl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 135871078
5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one
CID 135922964
5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756778
4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one
CID 91501024
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447597
5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-methyliminoimidazolidin-2-one
CID 135871050
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6614954
1-(3-imidazol-1-ylpropyl)-4-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 123671110
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
CID 19429517
5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
CID 143667509
(2R)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155966

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one (CID 135871082) is 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one is O=C1N/C(=N\CCc2cccs2)C(c2ccc(Cl)c(F)c2)N1CCCn1ccnc1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
The InChIKey is ANYGTCRJVONWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c22-17-5-4-15(13-18(17)23)19-20(25-7-6-16-3-1-12-30-16)26-21(29)28(19)10-2-9-27-11-8-24-14-27/h1,3-5,8,11-14,19H,2,6-7,9-10H2,(H,25,26,29).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one has a molecular weight of 445.95 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one is sourced from PubChem (CID 135871082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).