(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one

C17H22ClNO2S2 — CID 101133843

About (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one

(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 101133843) has the molecular formula C17H22ClNO2S2 and a molecular weight of 371.96 g/mol. Its IUPAC name is (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
• PubChem CID: 101133843
• Molecular Formula: C17H22ClNO2S2
• Molecular Weight: 371.96 g/mol
• Exact Mass: 371.08
• IUPAC Name: (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
• SMILES: CO[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
• InChI: InChI=1S/C17H22ClNO2S2/c1-10(2)14-9-23-17(22)19(14)16(20)11(3)15(21-4)12-5-7-13(18)8-6-12/h5-8,10-11,14-15H,9H2,1-4H3/t11-,14-,15+/m1/s1
• InChIKey: MMKUZSWVXFZWPX-DFBGVHRSSA-N
• XLogP: 4.55
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.96
LogP ≤ 5	4.55
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,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?

The IUPAC name of (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one (CID 101133843) is (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one.

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

The canonical SMILES for (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is CO[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.

What is the InChIKey of (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one?

The InChIKey is MMKUZSWVXFZWPX-DFBGVHRSSA-N. The full InChI is InChI=1S/C17H22ClNO2S2/c1-10(2)14-9-23-17(22)19(14)16(20)11(3)15(21-4)12-5-7-13(18)8-6-12/h5-8,10-11,14-15H,9H2,1-4H3/t11-,14-,15+/m1/s1.

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

(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 371.96 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 101133843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).