methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate

C17H22N4O2S2 — CID 9233566

IUPACmethyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
SMILESCCc1ccc(-c2nc(=S)n(CN3CCS[C@H](C(=O)OC)C3)[nH]2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-3-12-4-6-13(7-5-12)15-18-17(24)21(19-15)11-20-8-9-25-14(10-20)16(22)23-2/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,24)/t14-/m0/s1
InChIKeyUHDQTBJWBFTLOQ-AWEZNQCLSA-N
MW378.52 g/mol
LogP2.72
Rot. Bonds5

About methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233566) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233566
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Namemethyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
SMILESCCc1ccc(-c2nc(=S)n(CN3CCS[C@H](C(=O)OC)C3)[nH]2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-3-12-4-6-13(7-5-12)15-18-17(24)21(19-15)11-20-8-9-25-14(10-20)16(22)23-2/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,24)/t14-/m0/s1
InChIKeyUHDQTBJWBFTLOQ-AWEZNQCLSA-N
XLogP2.72
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate (CID 9233566) is methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate is CCc1ccc(-c2nc(=S)n(CN3CCS[C@H](C(=O)OC)C3)[nH]2)cc1.
What is the InChIKey of methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is UHDQTBJWBFTLOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-3-12-4-6-13(7-5-12)15-18-17(24)21(19-15)11-20-8-9-25-14(10-20)16(22)23-2/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,24)/t14-/m0/s1.
What are the key properties of methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).