1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one

C15H17NO2S2 — CID 122542266

IUPAC1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
SMILESC=CC(O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C15H17NO2S2/c1-2-13(17)9-14(18)16-12(10-20-15(16)19)8-11-6-4-3-5-7-11/h2-7,12-13,17H,1,8-10H2/t12-,13?/m1/s1
InChIKeyZDRXMXDZHDOUPU-PZORYLMUSA-N
MW307.44 g/mol
LogP2.39
Rot. Bonds5

About 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one

1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one (PubChem CID 122542266) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one.

Molecular Properties

Compound Name1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
PubChem CID122542266
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
SMILESC=CC(O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C15H17NO2S2/c1-2-13(17)9-14(18)16-12(10-20-15(16)19)8-11-6-4-3-5-7-11/h2-7,12-13,17H,1,8-10H2/t12-,13?/m1/s1
InChIKeyZDRXMXDZHDOUPU-PZORYLMUSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one?
The IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one (CID 122542266) is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one.
What is the SMILES notation for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one?
The canonical SMILES for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one is C=CC(O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one?
The InChIKey is ZDRXMXDZHDOUPU-PZORYLMUSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-2-13(17)9-14(18)16-12(10-20-15(16)19)8-11-6-4-3-5-7-11/h2-7,12-13,17H,1,8-10H2/t12-,13?/m1/s1.
What are the key properties of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one?
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one has a molecular weight of 307.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one is sourced from PubChem (CID 122542266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).