[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C21H13Cl2NO3S3 — CID 34255883

About [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 34255883) has the molecular formula C21H13Cl2NO3S3 and a molecular weight of 494.45 g/mol. Its IUPAC name is [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 34255883
• Molecular Formula: C21H13Cl2NO3S3
• Molecular Weight: 494.45 g/mol
• Exact Mass: 492.94
• IUPAC Name: [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• SMILES: CCN1C(=O)/C(=C/c2ccc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)SC1=S
• InChI: InChI=1S/C21H13Cl2NO3S3/c1-2-24-19(25)16(30-21(24)28)9-11-3-6-13(7-4-11)27-20(26)18-17(23)14-8-5-12(22)10-15(14)29-18/h3-10H,2H2,1H3/b16-9-
• InChIKey: NBTNJWXYSCYTTI-SXGWCWSVSA-N
• XLogP: 6.65
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 34255883) is [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CCN1C(=O)/C(=C/c2ccc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)SC1=S.

What is the InChIKey of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The InChIKey is NBTNJWXYSCYTTI-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H13Cl2NO3S3/c1-2-24-19(25)16(30-21(24)28)9-11-3-6-13(7-4-11)27-20(26)18-17(23)14-8-5-12(22)10-15(14)29-18/h3-10H,2H2,1H3/b16-9-.

What are the key properties of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 494.45 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 34255883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).