N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

C26H21IN2O5S2 — CID 126344337

About N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (PubChem CID 126344337) has the molecular formula C26H21IN2O5S2 and a molecular weight of 632.50 g/mol. Its IUPAC name is N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• PubChem CID: 126344337
• Molecular Formula: C26H21IN2O5S2
• Molecular Weight: 632.50 g/mol
• Exact Mass: 631.99
• IUPAC Name: N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C26H21IN2O5S2/c1-32-19-10-8-18(9-11-19)24(30)28-29-25(31)22(36-26(29)35)14-17-12-20(27)23(21(13-17)33-2)34-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,28,30)/b22-14+
• InChIKey: FQSRRAYVROYFMG-HYARGMPZSA-N
• XLogP: 5.43
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (CID 126344337) is N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)SC2=S)cc1.

What is the InChIKey of N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The InChIKey is FQSRRAYVROYFMG-HYARGMPZSA-N. The full InChI is InChI=1S/C26H21IN2O5S2/c1-32-19-10-8-18(9-11-19)24(30)28-29-25(31)22(36-26(29)35)14-17-12-20(27)23(21(13-17)33-2)34-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,28,30)/b22-14+.

What are the key properties of N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide has a molecular weight of 632.50 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 126344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).