5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole

C26H16N2O2S2 — CID 122645052

IUPAC5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole
SMILESCc1cnc(-c2cc3cc4ccc5cc6cc(-c7ncc(C)o7)sc6cc5c4cc3s2)o1
InChIInChI=1S/C26H16N2O2S2/c1-13-11-27-25(29-13)23-7-17-5-15-3-4-16-6-18-8-24(26-28-12-14(2)30-26)32-22(18)10-20(16)19(15)9-21(17)31-23/h3-12H,1-2H3
InChIKeyOPNJKRIGUMRCIS-UHFFFAOYSA-N
MW452.56 g/mol
LogP8.35
Rot. Bonds2

About 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole

5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole (PubChem CID 122645052) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole
PubChem CID122645052
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole
SMILESCc1cnc(-c2cc3cc4ccc5cc6cc(-c7ncc(C)o7)sc6cc5c4cc3s2)o1
InChIInChI=1S/C26H16N2O2S2/c1-13-11-27-25(29-13)23-7-17-5-15-3-4-16-6-18-8-24(26-28-12-14(2)30-26)32-22(18)10-20(16)19(15)9-21(17)31-23/h3-12H,1-2H3
InChIKeyOPNJKRIGUMRCIS-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-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole (CID 122645052) is 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole is Cc1cnc(-c2cc3cc4ccc5cc6cc(-c7ncc(C)o7)sc6cc5c4cc3s2)o1.
What is the InChIKey of 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole?
The InChIKey is OPNJKRIGUMRCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c1-13-11-27-25(29-13)23-7-17-5-15-3-4-16-6-18-8-24(26-28-12-14(2)30-26)32-22(18)10-20(16)19(15)9-21(17)31-23/h3-12H,1-2H3.
What are the key properties of 5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole?
5-methyl-2-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-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-[17-(5-methyl-1,3-oxazol-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl]-1,3-oxazole is sourced from PubChem (CID 122645052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).