2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole

C25H27NO3S — CID 170073742

IUPAC2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(SCC/C=C/CC3CC3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27NO3S/c1-27-21-13-9-19(10-14-21)23-24(20-11-15-22(28-2)16-12-20)29-25(26-23)30-17-5-3-4-6-18-7-8-18/h3-4,9-16,18H,5-8,17H2,1-2H3/b4-3+
InChIKeyAWVZZTKIKXIPLA-ONEGZZNKSA-N
MW421.56 g/mol
LogP6.86
Rot. Bonds10

About 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole

2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole (PubChem CID 170073742) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole
PubChem CID170073742
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(SCC/C=C/CC3CC3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27NO3S/c1-27-21-13-9-19(10-14-21)23-24(20-11-15-22(28-2)16-12-20)29-25(26-23)30-17-5-3-4-6-18-7-8-18/h3-4,9-16,18H,5-8,17H2,1-2H3/b4-3+
InChIKeyAWVZZTKIKXIPLA-ONEGZZNKSA-N
XLogP6.86
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole (CID 170073742) is 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(SCC/C=C/CC3CC3)oc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is AWVZZTKIKXIPLA-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-27-21-13-9-19(10-14-21)23-24(20-11-15-22(28-2)16-12-20)29-25(26-23)30-17-5-3-4-6-18-7-8-18/h3-4,9-16,18H,5-8,17H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 421.56 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-cyclopropylpent-3-enyl]sulfanyl-4,5-bis(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 170073742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).