2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)

C43H64Cl2N6O4S3 — CID 158153510

About 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)

2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one) (PubChem CID 158153510) has the molecular formula C43H64Cl2N6O4S3 and a molecular weight of 896.13 g/mol. Its IUPAC name is 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one).

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)
• PubChem CID: 158153510
• Molecular Formula: C43H64Cl2N6O4S3
• Molecular Weight: 896.13 g/mol
• Exact Mass: 894.35
• IUPAC Name: 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)
• SMILES: CC.CC.CC.CC.CC.CC.CC=C1S/C(=N\c2ccccc2)NC1=O.O=C(Cl)CCl.O=C1CS/C(=N\c2ccccc2)N1.O=C1CS/C(=N\c2ccccc2)N1
• InChI: InChI=1S/C11H10N2OS.2C9H8N2OS.C2H2Cl2O.6C2H6/c1-2-9-10(14)13-11(15-9)12-8-6-4-3-5-7-8;2*12-8-6-13-9(11-8)10-7-4-2-1-3-5-7;3-1-2(4)5;6*1-2/h2-7H,1H3,(H,12,13,14);2*1-5H,6H2,(H,10,11,12);1H2;6*1-2H3
• InChIKey: FVKFTIXDZGEIPA-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)?

The IUPAC name of 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one) (CID 158153510) is 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one).

What is the SMILES notation for 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)?

The canonical SMILES for 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one) is CC.CC.CC.CC.CC.CC.CC=C1S/C(=N\c2ccccc2)NC1=O.O=C(Cl)CCl.O=C1CS/C(=N\c2ccccc2)N1.O=C1CS/C(=N\c2ccccc2)N1.

What is the InChIKey of 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)?

The InChIKey is FVKFTIXDZGEIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS.2C9H8N2OS.C2H2Cl2O.6C2H6/c1-2-9-10(14)13-11(15-9)12-8-6-4-3-5-7-8;2*12-8-6-13-9(11-8)10-7-4-2-1-3-5-7;3-1-2(4)5;6*1-2/h2-7H,1H3,(H,12,13,14);2*1-5H,6H2,(H,10,11,12);1H2;6*1-2H3.

What are the key properties of 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one)?

2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one) has a molecular weight of 896.13 g/mol, XLogP of 12.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;ethane;5-ethylidene-2-phenylimino-1,3-thiazolidin-4-one;bis(2-phenylimino-1,3-thiazolidin-4-one) is sourced from PubChem (CID 158153510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).