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

C26H19N5O2S2 — CID 647617

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H19N5O2S2/c32-24(31-20-9-1-3-11-22(20)35-23-12-4-2-10-21(23)31)17-34-26-29-28-25(18-7-5-13-27-15-18)30(26)16-19-8-6-14-33-19/h1-15H,16-17H2
InChIKeyPCYOICASRCTHMC-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.90
Rot. Bonds6

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

2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 647617) has the molecular formula C26H19N5O2S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID647617
Molecular FormulaC26H19N5O2S2
Molecular Weight497.61 g/mol
Exact Mass497.10
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H19N5O2S2/c32-24(31-20-9-1-3-11-22(20)35-23-12-4-2-10-21(23)31)17-34-26-29-28-25(18-7-5-13-27-15-18)30(26)16-19-8-6-14-33-19/h1-15H,16-17H2
InChIKeyPCYOICASRCTHMC-UHFFFAOYSA-N
XLogP5.90
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 647617) is 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is PCYOICASRCTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S2/c32-24(31-20-9-1-3-11-22(20)35-23-12-4-2-10-21(23)31)17-34-26-29-28-25(18-7-5-13-27-15-18)30(26)16-19-8-6-14-33-19/h1-15H,16-17H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 497.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 647617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).