5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole

C26H16N2O2S2 — CID 122606201

IUPAC5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole
SMILESCc1cnc(-c2cc3ccc4c5ccc6cc(-c7ncc(C)o7)sc6c5ccc4c3s2)o1
InChIInChI=1S/C26H16N2O2S2/c1-13-11-27-25(29-13)21-9-15-3-5-17-18-6-4-16-10-22(26-28-12-14(2)30-26)32-24(16)20(18)8-7-19(17)23(15)31-21/h3-12H,1-2H3
InChIKeyROYNMEXQJDLJNZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP8.35
Rot. Bonds2

About 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole

5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole (PubChem CID 122606201) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole
PubChem CID122606201
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole
SMILESCc1cnc(-c2cc3ccc4c5ccc6cc(-c7ncc(C)o7)sc6c5ccc4c3s2)o1
InChIInChI=1S/C26H16N2O2S2/c1-13-11-27-25(29-13)21-9-15-3-5-17-18-6-4-16-10-22(26-28-12-14(2)30-26)32-24(16)20(18)8-7-19(17)23(15)31-21/h3-12H,1-2H3
InChIKeyROYNMEXQJDLJNZ-UHFFFAOYSA-N
XLogP8.35
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole (CID 122606201) is 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole is Cc1cnc(-c2cc3ccc4c5ccc6cc(-c7ncc(C)o7)sc6c5ccc4c3s2)o1.
What is the InChIKey of 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole?
The InChIKey is ROYNMEXQJDLJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c1-13-11-27-25(29-13)21-9-15-3-5-17-18-6-4-16-10-22(26-28-12-14(2)30-26)32-24(16)20(18)8-7-19(17)23(15)31-21/h3-12H,1-2H3.
What are the key properties of 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole?
5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole has a molecular weight of 452.56 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[16-(5-methyl-1,3-oxazol-2-yl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-1,3-oxazole is sourced from PubChem (CID 122606201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).