(3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one

C26H31NO3S2 — CID 51354826

About (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one

(3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one (PubChem CID 51354826) has the molecular formula C26H31NO3S2 and a molecular weight of 469.67 g/mol. Its IUPAC name is (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one.

Molecular Properties

• Compound Name: (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one
• PubChem CID: 51354826
• Molecular Formula: C26H31NO3S2
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.17
• IUPAC Name: (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one
• SMILES: C=C[C@H](OCc1ccccc1)C(C)(C)[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
• InChI: InChI=1S/C26H31NO3S2/c1-4-23(30-17-20-13-9-6-10-14-20)26(2,3)22(28)16-24(29)27-21(18-32-25(27)31)15-19-11-7-5-8-12-19/h4-14,21-23,28H,1,15-18H2,2-3H3/t21-,22+,23+/m1/s1
• InChIKey: KDNWGYZGNVIUPN-VJBWXMMDSA-N
• XLogP: 5.01
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one?

The IUPAC name of (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one (CID 51354826) is (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one.

What is the SMILES notation for (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one?

The canonical SMILES for (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one is C=C[C@H](OCc1ccccc1)C(C)(C)[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.

What is the InChIKey of (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one?

The InChIKey is KDNWGYZGNVIUPN-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H31NO3S2/c1-4-23(30-17-20-13-9-6-10-14-20)26(2,3)22(28)16-24(29)27-21(18-32-25(27)31)15-19-11-7-5-8-12-19/h4-14,21-23,28H,1,15-18H2,2-3H3/t21-,22+,23+/m1/s1.

What are the key properties of (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one?

(3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one has a molecular weight of 469.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-4,4-dimethyl-5-phenylmethoxyhept-6-en-1-one is sourced from PubChem (CID 51354826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).