(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

C20H29NO2S2 — CID 12062546

About (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one

(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (PubChem CID 12062546) has the molecular formula C20H29NO2S2 and a molecular weight of 379.59 g/mol. Its IUPAC name is (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
• PubChem CID: 12062546
• Molecular Formula: C20H29NO2S2
• Molecular Weight: 379.59 g/mol
• Exact Mass: 379.16
• IUPAC Name: (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
• SMILES: CC(C)[C@@H](OCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
• InChI: InChI=1S/C20H29NO2S2/c1-13(2)17-12-25-20(24)21(17)19(22)15(5)18(14(3)4)23-11-16-9-7-6-8-10-16/h6-10,13-15,17-18H,11-12H2,1-5H3/t15-,17-,18-/m1/s1
• InChIKey: OKLRHKJUNZEWRF-KBAYOESNSA-N
• XLogP: 4.75
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one (CID 12062546) is (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one.

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

The canonical SMILES for (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is CC(C)[C@@H](OCc1ccccc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.

What is the InChIKey of (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one?

The InChIKey is OKLRHKJUNZEWRF-KBAYOESNSA-N. The full InChI is InChI=1S/C20H29NO2S2/c1-13(2)17-12-25-20(24)21(17)19(22)15(5)18(14(3)4)23-11-16-9-7-6-8-10-16/h6-10,13-15,17-18H,11-12H2,1-5H3/t15-,17-,18-/m1/s1.

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

(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one has a molecular weight of 379.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 12062546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).