2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H13I2NO4S2 — CID 126352652

About 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126352652) has the molecular formula C19H13I2NO4S2 and a molecular weight of 637.26 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 126352652
• Molecular Formula: C19H13I2NO4S2
• Molecular Weight: 637.26 g/mol
• Exact Mass: 636.84
• IUPAC Name: 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)SC1=S
• InChI: InChI=1S/C19H13I2NO4S2/c20-13-6-12(7-15-18(25)22(9-16(23)24)19(27)28-15)17(14(21)8-13)26-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)/b15-7-
• InChIKey: NXEGFWCURKTNDC-CHHVJCJISA-N
• XLogP: 4.76
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.26
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 126352652) is 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)SC1=S.

What is the InChIKey of 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is NXEGFWCURKTNDC-CHHVJCJISA-N. The full InChI is InChI=1S/C19H13I2NO4S2/c20-13-6-12(7-15-18(25)22(9-16(23)24)19(27)28-15)17(14(21)8-13)26-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)/b15-7-.

What are the key properties of 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 637.26 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126352652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).