ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H18N4O2S2 — CID 2816993

IUPACethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(CN2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C19H18N4O2S2/c1-2-25-18(24)12-26-19-20-17(21-22-19)11-23-13-7-3-5-9-15(13)27-16-10-6-4-8-14(16)23/h3-10H,2,11-12H2,1H3,(H,20,21,22)
InChIKeySLAFEMZWIVWLJM-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.26
Rot. Bonds6

About ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2816993) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2816993
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Nameethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(CN2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C19H18N4O2S2/c1-2-25-18(24)12-26-19-20-17(21-22-19)11-23-13-7-3-5-9-15(13)27-16-10-6-4-8-14(16)23/h3-10H,2,11-12H2,1H3,(H,20,21,22)
InChIKeySLAFEMZWIVWLJM-UHFFFAOYSA-N
XLogP4.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

10-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
CID 1212264
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1021305
2-[[5-(Phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 7022174
1-{[3-(10H-phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetone
CID 2816995
2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2816994
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2978435
2-[[4-Ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1133062
2-[[5-[(4-Fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1133130
10-[[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]phenothiazine
CID 1817314
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16620210
1-[[5-(Phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 990250
2-(3-{[(4-methylphenyl)amino]methyl}(1H-1,2,4-triazol-5-ylthio))-1-phenothiazi n-10-ylethan-1-one
CID 1076856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2816993) is ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(CN2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SLAFEMZWIVWLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-2-25-18(24)12-26-19-20-17(21-22-19)11-23-13-7-3-5-9-15(13)27-16-10-6-4-8-14(16)23/h3-10H,2,11-12H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 398.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2816993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).