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

C21H13Cl2NO4S3 — CID 34257831

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

[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 34257831) has the molecular formula C21H13Cl2NO4S3 and a molecular weight of 510.45 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 34257831
• Molecular Formula: C21H13Cl2NO4S3
• Molecular Weight: 510.45 g/mol
• Exact Mass: 508.94
• IUPAC Name: [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)c1sc2cccc(Cl)c2c1Cl
• InChI: InChI=1S/C21H13Cl2NO4S3/c1-24-19(25)15(31-21(24)29)9-10-6-7-12(13(8-10)27-2)28-20(26)18-17(23)16-11(22)4-3-5-14(16)30-18/h3-9H,1-2H3/b15-9-
• InChIKey: JGIOOWPDMJNHKL-DHDCSXOGSA-N
• XLogP: 6.27
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	6.27
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': '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 [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate (CID 34257831) is [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate is COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)c1sc2cccc(Cl)c2c1Cl.

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

The InChIKey is JGIOOWPDMJNHKL-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H13Cl2NO4S3/c1-24-19(25)15(31-21(24)29)9-10-6-7-12(13(8-10)27-2)28-20(26)18-17(23)16-11(22)4-3-5-14(16)30-18/h3-9H,1-2H3/b15-9-.

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

[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 510.45 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 34257831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).