6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide

C17H22N2O2S2 — CID 9315278

IUPAC6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
SMILESC[C@H](NC(=O)CCCCCN1C(=O)CSC1=S)c1ccccc1
InChIInChI=1S/C17H22N2O2S2/c1-13(14-8-4-2-5-9-14)18-15(20)10-6-3-7-11-19-16(21)12-23-17(19)22/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyOTXLRHVQMDYFQK-ZDUSSCGKSA-N
MW350.51 g/mol
LogP3.28
Rot. Bonds8

About 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide

6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide (PubChem CID 9315278) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
PubChem CID9315278
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
SMILESC[C@H](NC(=O)CCCCCN1C(=O)CSC1=S)c1ccccc1
InChIInChI=1S/C17H22N2O2S2/c1-13(14-8-4-2-5-9-14)18-15(20)10-6-3-7-11-19-16(21)12-23-17(19)22/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyOTXLRHVQMDYFQK-ZDUSSCGKSA-N
XLogP3.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
2-methyl-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9220858
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]pyridine-2-carbohydrazide
CID 9332113
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
CID 73399812
N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide
CID 9471930
4-fluoro-N'-[6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoyl]benzohydrazide
CID 9340752
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120
3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 13321106
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-phenylsulfanylacetamide
CID 2625002

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide (CID 9315278) is 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide is C[C@H](NC(=O)CCCCCN1C(=O)CSC1=S)c1ccccc1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide?
The InChIKey is OTXLRHVQMDYFQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-13(14-8-4-2-5-9-14)18-15(20)10-6-3-7-11-19-16(21)12-23-17(19)22/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide?
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide has a molecular weight of 350.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide is sourced from PubChem (CID 9315278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).