5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one

C21H24ClN5OS — CID 136600135

IUPAC5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
SMILESO=C1N/C(=N\CCc2cccs2)C(C2C=CC=CC2Cl)N1CCCn1ccnc1
InChIInChI=1S/C21H24ClN5OS/c22-18-7-2-1-6-17(18)19-20(24-9-8-16-5-3-14-29-16)25-21(28)27(19)12-4-11-26-13-10-23-15-26/h1-3,5-7,10,13-15,17-19H,4,8-9,11-12H2,(H,24,25,28)
InChIKeyLPNKQYNISFRJNI-UHFFFAOYSA-N
MW429.98 g/mol
LogP3.72
Rot. Bonds8

About 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one

5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one (PubChem CID 136600135) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one.

Molecular Properties

Compound Name5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
PubChem CID136600135
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
SMILESO=C1N/C(=N\CCc2cccs2)C(C2C=CC=CC2Cl)N1CCCn1ccnc1
InChIInChI=1S/C21H24ClN5OS/c22-18-7-2-1-6-17(18)19-20(24-9-8-16-5-3-14-29-16)25-21(28)27(19)12-4-11-26-13-10-23-15-26/h1-3,5-7,10,13-15,17-19H,4,8-9,11-12H2,(H,24,25,28)
InChIKeyLPNKQYNISFRJNI-UHFFFAOYSA-N
XLogP3.72
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
The IUPAC name of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one (CID 136600135) is 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one.
What is the SMILES notation for 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
The canonical SMILES for 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one is O=C1N/C(=N\CCc2cccs2)C(C2C=CC=CC2Cl)N1CCCn1ccnc1.
What is the InChIKey of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
The InChIKey is LPNKQYNISFRJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c22-18-7-2-1-6-17(18)19-20(24-9-8-16-5-3-14-29-16)25-21(28)27(19)12-4-11-26-13-10-23-15-26/h1-3,5-7,10,13-15,17-19H,4,8-9,11-12H2,(H,24,25,28).
What are the key properties of 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one?
5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one has a molecular weight of 429.98 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chlorocyclohexa-2,4-dien-1-yl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one is sourced from PubChem (CID 136600135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).