5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one

C21H21Cl2N3OS — CID 10296590

IUPAC5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one
SMILESC=CCn1c(Cc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c1=O
InChIInChI=1S/C21H21Cl2N3OS/c1-4-9-25-19(10-15-5-7-24-8-6-15)20(26(14(2)3)21(25)27)28-18-12-16(22)11-17(23)13-18/h4-8,11-14H,1,9-10H2,2-3H3
InChIKeyWCUFACOVVIUSLN-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.86
Rot. Bonds7

About 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one

5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one (PubChem CID 10296590) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one
PubChem CID10296590
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one
SMILESC=CCn1c(Cc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c1=O
InChIInChI=1S/C21H21Cl2N3OS/c1-4-9-25-19(10-15-5-7-24-8-6-15)20(26(14(2)3)21(25)27)28-18-12-16(22)11-17(23)13-18/h4-8,11-14H,1,9-10H2,2-3H3
InChIKeyWCUFACOVVIUSLN-UHFFFAOYSA-N
XLogP5.86
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one?
The IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one (CID 10296590) is 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one.
What is the SMILES notation for 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one?
The canonical SMILES for 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one is C=CCn1c(Cc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(C(C)C)c1=O.
What is the InChIKey of 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one?
The InChIKey is WCUFACOVVIUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/c1-4-9-25-19(10-15-5-7-24-8-6-15)20(26(14(2)3)21(25)27)28-18-12-16(22)11-17(23)13-18/h4-8,11-14H,1,9-10H2,2-3H3.
What are the key properties of 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one?
5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one has a molecular weight of 434.39 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one is sourced from PubChem (CID 10296590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).