2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C23H17N3O3S2 — CID 1073181

IUPAC2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1
InChIInChI=1S/C23H17N3O3S2/c1-28-16-12-10-15(11-13-16)22-24-25-23(29-22)30-14-21(27)26-17-6-2-4-8-19(17)31-20-9-5-3-7-18(20)26/h2-13H,14H2,1H3
InChIKeyOHIDDLFJNHFEQX-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.67
Rot. Bonds5

About 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1073181) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1073181
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1
InChIInChI=1S/C23H17N3O3S2/c1-28-16-12-10-15(11-13-16)22-24-25-23(29-22)30-14-21(27)26-17-6-2-4-8-19(17)31-20-9-5-3-7-18(20)26/h2-13H,14H2,1H3
InChIKeyOHIDDLFJNHFEQX-UHFFFAOYSA-N
XLogP5.67
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1073181) is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is OHIDDLFJNHFEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-28-16-12-10-15(11-13-16)22-24-25-23(29-22)30-14-21(27)26-17-6-2-4-8-19(17)31-20-9-5-3-7-18(20)26/h2-13H,14H2,1H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 447.54 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1073181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).