(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

C18H25NO3S2 — CID 15660446

About (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 15660446) has the molecular formula C18H25NO3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
• PubChem CID: 15660446
• Molecular Formula: C18H25NO3S2
• Molecular Weight: 367.54 g/mol
• Exact Mass: 367.13
• IUPAC Name: (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
• SMILES: CC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](COCc1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C18H25NO3S2/c1-12(2)16-11-24-18(23)19(16)17(21)15(13(3)20)10-22-9-14-7-5-4-6-8-14/h4-8,12-13,15-16,20H,9-11H2,1-3H3/t13-,15+,16+/m1/s1
• InChIKey: JFRUFBRTNWXYCG-KBMXLJTQSA-N
• XLogP: 3.09
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?

The IUPAC name of (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 15660446) is (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?

The canonical SMILES for (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is CC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](COCc1ccccc1)[C@@H](C)O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?

The InChIKey is JFRUFBRTNWXYCG-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H25NO3S2/c1-12(2)16-11-24-18(23)19(16)17(21)15(13(3)20)10-22-9-14-7-5-4-6-8-14/h4-8,12-13,15-16,20H,9-11H2,1-3H3/t13-,15+,16+/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?

(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 367.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 15660446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).