(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22BrNO3S2 — CID 126150747

About (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126150747) has the molecular formula C21H22BrNO3S2 and a molecular weight of 480.45 g/mol. Its IUPAC name is (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126150747
• Molecular Formula: C21H22BrNO3S2
• Molecular Weight: 480.45 g/mol
• Exact Mass: 479.02
• IUPAC Name: (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(OC)c(C[C@@H]2SC(=S)N(CCCc3ccccc3)C2=O)cc1Br
• InChI: InChI=1S/C21H22BrNO3S2/c1-25-17-13-18(26-2)16(22)11-15(17)12-19-20(24)23(21(27)28-19)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,13,19H,6,9-10,12H2,1-2H3/t19-/m0/s1
• InChIKey: KHMQDDQGUSCEAN-IBGZPJMESA-N
• XLogP: 4.87
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126150747) is (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(OC)c(C[C@@H]2SC(=S)N(CCCc3ccccc3)C2=O)cc1Br.

What is the InChIKey of (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KHMQDDQGUSCEAN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrNO3S2/c1-25-17-13-18(26-2)16(22)11-15(17)12-19-20(24)23(21(27)28-19)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,13,19H,6,9-10,12H2,1-2H3/t19-/m0/s1.

What are the key properties of (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.45 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126150747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).