1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C23H20N4OS2 — CID 2235065

IUPAC1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1
InChIInChI=1S/C23H20N4OS2/c1-26-22(16-9-3-2-4-10-16)24-25-23(26)29-15-21(28)27-17-11-5-7-13-19(17)30-20-14-8-6-12-18(20)27/h2-14,17,19H,15H2,1H3/t17-,19+/m1/s1
InChIKeyGNAZTCAVDCAUBI-MJGOQNOKSA-N
MW432.57 g/mol
LogP4.58
Rot. Bonds4

About 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2235065) has the molecular formula C23H20N4OS2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2235065
Molecular FormulaC23H20N4OS2
Molecular Weight432.57 g/mol
Exact Mass432.11
IUPAC Name1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1
InChIInChI=1S/C23H20N4OS2/c1-26-22(16-9-3-2-4-10-16)24-25-23(26)29-15-21(28)27-17-11-5-7-13-19(17)30-20-14-8-6-12-18(20)27/h2-14,17,19H,15H2,1H3/t17-,19+/m1/s1
InChIKeyGNAZTCAVDCAUBI-MJGOQNOKSA-N
XLogP4.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

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CID 7895410
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CID 2624158
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1174634
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
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1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2235065) is 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1.
What is the InChIKey of 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is GNAZTCAVDCAUBI-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H20N4OS2/c1-26-22(16-9-3-2-4-10-16)24-25-23(26)29-15-21(28)27-17-11-5-7-13-19(17)30-20-14-8-6-12-18(20)27/h2-14,17,19H,15H2,1H3/t17-,19+/m1/s1.
What are the key properties of 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 432.57 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2235065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).