2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C20H14N4O2S2 — CID 2210492

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H14N4O2S2/c25-18(12-27-20-21-19(22-23-20)15-8-5-11-26-15)24-13-6-1-3-9-16(13)28-17-10-4-2-7-14(17)24/h1-11H,12H2,(H,21,22,23)
InChIKeyQOZALNOHRPCVTH-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.99
Rot. Bonds4

About 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2210492) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID2210492
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H14N4O2S2/c25-18(12-27-20-21-19(22-23-20)15-8-5-11-26-15)24-13-6-1-3-9-16(13)28-17-10-4-2-7-14(17)24/h1-11H,12H2,(H,21,22,23)
InChIKeyQOZALNOHRPCVTH-UHFFFAOYSA-N
XLogP4.99
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 2210492) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is QOZALNOHRPCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c25-18(12-27-20-21-19(22-23-20)15-8-5-11-26-15)24-13-6-1-3-9-16(13)28-17-10-4-2-7-14(17)24/h1-11H,12H2,(H,21,22,23).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 406.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2210492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).