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

C22H18N4O2S2 — CID 1319471

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3
InChIKeyASZRHXKUEMHBKN-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.48
Rot. Bonds5

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

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1319471) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1319471
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3
InChIKeyASZRHXKUEMHBKN-UHFFFAOYSA-N
XLogP5.48
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1319471) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is ASZRHXKUEMHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 434.55 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1319471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).