(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one

C30H39NO3S4 — CID 11410741

About (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one (PubChem CID 11410741) has the molecular formula C30H39NO3S4 and a molecular weight of 589.91 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one
• PubChem CID: 11410741
• Molecular Formula: C30H39NO3S4
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.18
• IUPAC Name: (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one
• SMILES: CC1(CC[C@H](C(=O)N2C(=S)SC[C@@H]2Cc2ccccc2)[C@H](O)CCCCOCc2ccccc2)SCCS1
• InChI: InChI=1S/C30H39NO3S4/c1-30(37-18-19-38-30)16-15-26(27(32)14-8-9-17-34-21-24-12-6-3-7-13-24)28(33)31-25(22-36-29(31)35)20-23-10-4-2-5-11-23/h2-7,10-13,25-27,32H,8-9,14-22H2,1H3/t25-,26-,27+/m0/s1
• InChIKey: PMXPBTPUGXKPSO-GMQQYTKMSA-N
• XLogP: 6.80
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one?

The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one (CID 11410741) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one.

What is the SMILES notation for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one?

The canonical SMILES for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one is CC1(CC[C@H](C(=O)N2C(=S)SC[C@@H]2Cc2ccccc2)[C@H](O)CCCCOCc2ccccc2)SCCS1.

What is the InChIKey of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one?

The InChIKey is PMXPBTPUGXKPSO-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H39NO3S4/c1-30(37-18-19-38-30)16-15-26(27(32)14-8-9-17-34-21-24-12-6-3-7-13-24)28(33)31-25(22-36-29(31)35)20-23-10-4-2-5-11-23/h2-7,10-13,25-27,32H,8-9,14-22H2,1H3/t25-,26-,27+/m0/s1.

What are the key properties of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one?

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one has a molecular weight of 589.91 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-7-phenylmethoxyheptan-1-one is sourced from PubChem (CID 11410741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).