methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate

C17H20N2O4S2 — CID 3780470

IUPACmethyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3SCC(=O)N3CCSCCO)c[nH]c2c1
InChIInChI=1S/C17H20N2O4S2/c1-23-17(22)11-2-3-12-13(9-18-14(12)8-11)16-19(15(21)10-25-16)4-6-24-7-5-20/h2-3,8-9,16,18,20H,4-7,10H2,1H3
InChIKeyGHTAKTNRMKMJKK-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.25
Rot. Bonds7

About methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate

methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate (PubChem CID 3780470) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
PubChem CID3780470
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Namemethyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3SCC(=O)N3CCSCCO)c[nH]c2c1
InChIInChI=1S/C17H20N2O4S2/c1-23-17(22)11-2-3-12-13(9-18-14(12)8-11)16-19(15(21)10-25-16)4-6-24-7-5-20/h2-3,8-9,16,18,20H,4-7,10H2,1H3
InChIKeyGHTAKTNRMKMJKK-UHFFFAOYSA-N
XLogP2.25
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
CID 3869284
methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700944
2-(2,4-dimethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3857798
methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700962
3-[2-(2-hydroxyethylsulfanyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3832795
2-(1H-indol-3-yl)-3-propyl-1,3-thiazolidin-4-one
CID 4679955
methyl 4-[3-(2-tert-butylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3743052
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 5220379
3-(2-ethylsulfanylethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3872207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate (CID 3780470) is methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3SCC(=O)N3CCSCCO)c[nH]c2c1.
What is the InChIKey of methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate?
The InChIKey is GHTAKTNRMKMJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-23-17(22)11-2-3-12-13(9-18-14(12)8-11)16-19(15(21)10-25-16)4-6-24-7-5-20/h2-3,8-9,16,18,20H,4-7,10H2,1H3.
What are the key properties of methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate?
methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 3780470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).