S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate

C17H18N2O2S4 — CID 91738691

About S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate

S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate (PubChem CID 91738691) has the molecular formula C17H18N2O2S4 and a molecular weight of 410.61 g/mol. Its IUPAC name is S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate.

Molecular Properties

• Compound Name: S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
• PubChem CID: 91738691
• Molecular Formula: C17H18N2O2S4
• Molecular Weight: 410.61 g/mol
• Exact Mass: 410.03
• IUPAC Name: S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
• SMILES: CCN1C(=O)/C(=C2\Sc3ccccc3N2CCCSC(C)=O)SC1=S
• InChI: InChI=1S/C17H18N2O2S4/c1-3-18-15(21)14(25-17(18)22)16-19(9-6-10-23-11(2)20)12-7-4-5-8-13(12)24-16/h4-5,7-8H,3,6,9-10H2,1-2H3/b16-14+
• InChIKey: LHIUVCZOZJGHOQ-JQIJEIRASA-N
• XLogP: 4.32
• TPSA: 40.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate?

The IUPAC name of S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate (CID 91738691) is S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate.

What is the SMILES notation for S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate?

The canonical SMILES for S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate is CCN1C(=O)/C(=C2\Sc3ccccc3N2CCCSC(C)=O)SC1=S.

What is the InChIKey of S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate?

The InChIKey is LHIUVCZOZJGHOQ-JQIJEIRASA-N. The full InChI is InChI=1S/C17H18N2O2S4/c1-3-18-15(21)14(25-17(18)22)16-19(9-6-10-23-11(2)20)12-7-4-5-8-13(12)24-16/h4-5,7-8H,3,6,9-10H2,1-2H3/b16-14+.

What are the key properties of S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate?

S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate has a molecular weight of 410.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate is sourced from PubChem (CID 91738691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).