4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C18H18ClN3OS — CID 4881203

IUPAC4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESC=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1c(C)noc1C
InChIInChI=1S/C18H18ClN3OS/c1-4-9-22-17(14-5-7-15(19)8-6-14)10-20-18(22)24-11-16-12(2)21-23-13(16)3/h4-8,10H,1,9,11H2,2-3H3
InChIKeyMNBDWIDPWZXCOJ-UHFFFAOYSA-N
MW359.88 g/mol
LogP5.29
Rot. Bonds6

About 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 4881203) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID4881203
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESC=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1c(C)noc1C
InChIInChI=1S/C18H18ClN3OS/c1-4-9-22-17(14-5-7-15(19)8-6-14)10-20-18(22)24-11-16-12(2)21-23-13(16)3/h4-8,10H,1,9,11H2,2-3H3
InChIKeyMNBDWIDPWZXCOJ-UHFFFAOYSA-N
XLogP5.29
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 4881203) is 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1c(C)noc1C.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MNBDWIDPWZXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-4-9-22-17(14-5-7-15(19)8-6-14)10-20-18(22)24-11-16-12(2)21-23-13(16)3/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 359.88 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 4881203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).