2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate

C17H10ClN2O5S2- — CID 2261942

About 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate

2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate (PubChem CID 2261942) has the molecular formula C17H10ClN2O5S2- and a molecular weight of 421.86 g/mol. Its IUPAC name is 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

• Compound Name: 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
• PubChem CID: 2261942
• Molecular Formula: C17H10ClN2O5S2-
• Molecular Weight: 421.86 g/mol
• Exact Mass: 420.97
• IUPAC Name: 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
• SMILES: COc1cc([N+](=O)[O-])cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c1[O-]
• InChI: InChI=1S/C17H11ClN2O5S2/c1-25-13-8-12(20(23)24)5-9(15(13)21)6-14-16(22)19(17(26)27-14)11-4-2-3-10(18)7-11/h2-8,21H,1H3/p-1/b14-6+
• InChIKey: XIOSYXNYWQTEHJ-MKMNVTDBSA-M
• XLogP: 3.74
• TPSA: 95.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.86
LogP ≤ 5	3.74
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?

The IUPAC name of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate (CID 2261942) is 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate.

What is the SMILES notation for 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?

The canonical SMILES for 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c1[O-].

What is the InChIKey of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?

The InChIKey is XIOSYXNYWQTEHJ-MKMNVTDBSA-M. The full InChI is InChI=1S/C17H11ClN2O5S2/c1-25-13-8-12(20(23)24)5-9(15(13)21)6-14-16(22)19(17(26)27-14)11-4-2-3-10(18)7-11/h2-8,21H,1H3/p-1/b14-6+.

What are the key properties of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?

2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate has a molecular weight of 421.86 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 2261942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).