[2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone

C22H22Cl2N2O2S4 — CID 10460082

About [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone

[2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 10460082) has the molecular formula C22H22Cl2N2O2S4 and a molecular weight of 545.60 g/mol. Its IUPAC name is [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone
• PubChem CID: 10460082
• Molecular Formula: C22H22Cl2N2O2S4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 543.99
• IUPAC Name: [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone
• SMILES: O=C(c1ccccc1SSc1ccccc1C(=O)N1CSC[C@H]1CCl)N1CSC[C@H]1CCl
• InChI: InChI=1S/C22H22Cl2N2O2S4/c23-9-15-11-29-13-25(15)21(27)17-5-1-3-7-19(17)31-32-20-8-4-2-6-18(20)22(28)26-14-30-12-16(26)10-24/h1-8,15-16H,9-14H2/t15-,16-/m1/s1
• InChIKey: YTVSGIVNHIOKLT-HZPDHXFCSA-N
• XLogP: 5.99
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone?

The IUPAC name of [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone (CID 10460082) is [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone.

What is the SMILES notation for [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone?

The canonical SMILES for [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone is O=C(c1ccccc1SSc1ccccc1C(=O)N1CSC[C@H]1CCl)N1CSC[C@H]1CCl.

What is the InChIKey of [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone?

The InChIKey is YTVSGIVNHIOKLT-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S4/c23-9-15-11-29-13-25(15)21(27)17-5-1-3-7-19(17)31-32-20-8-4-2-6-18(20)22(28)26-14-30-12-16(26)10-24/h1-8,15-16H,9-14H2/t15-,16-/m1/s1.

What are the key properties of [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone?

[2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 545.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[(4S)-4-(chloromethyl)-1,3-thiazolidine-3-carbonyl]phenyl]disulfanyl]phenyl]-[(4S)-4-(chloromethyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 10460082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).