(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10I2N2O4S2 — CID 124646429

About (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124646429) has the molecular formula C17H10I2N2O4S2 and a molecular weight of 624.22 g/mol. Its IUPAC name is (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124646429
• Molecular Formula: C17H10I2N2O4S2
• Molecular Weight: 624.22 g/mol
• Exact Mass: 623.82
• IUPAC Name: (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1c(I)cc(I)cc1/C=C1\SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C17H10I2N2O4S2/c1-25-15-9(5-10(18)7-13(15)19)6-14-16(22)20(17(26)27-14)11-3-2-4-12(8-11)21(23)24/h2-8H,1H3/b14-6-
• InChIKey: GOAPSCRYZURUPW-NSIKDUERSA-N
• XLogP: 5.22
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.22
LogP ≤ 5	5.22
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': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124646429) is (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1c(I)cc(I)cc1/C=C1\SC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O.

What is the InChIKey of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GOAPSCRYZURUPW-NSIKDUERSA-N. The full InChI is InChI=1S/C17H10I2N2O4S2/c1-25-15-9(5-10(18)7-13(15)19)6-14-16(22)20(17(26)27-14)11-3-2-4-12(8-11)21(23)24/h2-8H,1H3/b14-6-.

What are the key properties of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 624.22 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124646429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).