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

C16H19ClN4O3S2 — CID 9233494

IUPACmethyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cn2[nH]c(-c3cc(Cl)ccc3OC)nc2=S)CCS1
InChIInChI=1S/C16H19ClN4O3S2/c1-23-12-4-3-10(17)7-11(12)14-18-16(25)21(19-14)9-20-5-6-26-13(8-20)15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,19,25)/t13-/m0/s1
InChIKeyNMJDCWNWLBDBGN-ZDUSSCGKSA-N
MW414.94 g/mol
LogP2.82
Rot. Bonds5

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

methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233494) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233494
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC Namemethyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cn2[nH]c(-c3cc(Cl)ccc3OC)nc2=S)CCS1
InChIInChI=1S/C16H19ClN4O3S2/c1-23-12-4-3-10(17)7-11(12)14-18-16(25)21(19-14)9-20-5-6-26-13(8-20)15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,19,25)/t13-/m0/s1
InChIKeyNMJDCWNWLBDBGN-ZDUSSCGKSA-N
XLogP2.82
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 26012253
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
CID 9286161
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide
CID 17483371
methyl (2S)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233214
[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 47024951
methyl (2S)-4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233451
methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233030
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233624
methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233693
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium
CID 8636886
methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
CID 9084244
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9332541

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate (CID 9233494) is methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(Cn2[nH]c(-c3cc(Cl)ccc3OC)nc2=S)CCS1.
What is the InChIKey of methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is NMJDCWNWLBDBGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-23-12-4-3-10(17)7-11(12)14-18-16(25)21(19-14)9-20-5-6-26-13(8-20)15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,19,25)/t13-/m0/s1.
What are the key properties of methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 414.94 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).