2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane

C33H36N4OS2 — CID 144961516

IUPAC2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane
SMILESCC.CCS1(C)c2ccccc2N(c2nnc(N3c4ccccc4S(C)(C)c4ccccc43)o2)c2ccccc21
InChIInChI=1S/C31H30N4OS2.C2H6/c1-5-38(4)28-20-12-8-16-24(28)35(25-17-9-13-21-29(25)38)31-33-32-30(36-31)34-22-14-6-10-18-26(22)37(2,3)27-19-11-7-15-23(27)34;1-2/h6-21H,5H2,1-4H3;1-2H3
InChIKeyNVYPXVRUEPIHAI-UHFFFAOYSA-N
MW568.81 g/mol
LogP10.02
Rot. Bonds3

About 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane

2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane (PubChem CID 144961516) has the molecular formula C33H36N4OS2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane.

Molecular Properties

Compound Name2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane
PubChem CID144961516
Molecular FormulaC33H36N4OS2
Molecular Weight568.81 g/mol
Exact Mass568.23
IUPAC Name2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane
SMILESCC.CCS1(C)c2ccccc2N(c2nnc(N3c4ccccc4S(C)(C)c4ccccc43)o2)c2ccccc21
InChIInChI=1S/C31H30N4OS2.C2H6/c1-5-38(4)28-20-12-8-16-24(28)35(25-17-9-13-21-29(25)38)31-33-32-30(36-31)34-22-14-6-10-18-26(22)37(2,3)27-19-11-7-15-23(27)34;1-2/h6-21H,5H2,1-4H3;1-2H3
InChIKeyNVYPXVRUEPIHAI-UHFFFAOYSA-N
XLogP10.02
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane?
The IUPAC name of 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane (CID 144961516) is 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane.
What is the SMILES notation for 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane?
The canonical SMILES for 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane is CC.CCS1(C)c2ccccc2N(c2nnc(N3c4ccccc4S(C)(C)c4ccccc43)o2)c2ccccc21.
What is the InChIKey of 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane?
The InChIKey is NVYPXVRUEPIHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4OS2.C2H6/c1-5-38(4)28-20-12-8-16-24(28)35(25-17-9-13-21-29(25)38)31-33-32-30(36-31)34-22-14-6-10-18-26(22)37(2,3)27-19-11-7-15-23(27)34;1-2/h6-21H,5H2,1-4H3;1-2H3.
What are the key properties of 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane?
2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane has a molecular weight of 568.81 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylphenothiazin-10-yl)-5-(5-ethyl-5-methylphenothiazin-10-yl)-1,3,4-oxadiazole;ethane is sourced from PubChem (CID 144961516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).