N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C31H22IN3O3S — CID 126261300

About N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126261300) has the molecular formula C31H22IN3O3S and a molecular weight of 643.51 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126261300
• Molecular Formula: C31H22IN3O3S
• Molecular Weight: 643.51 g/mol
• Exact Mass: 643.04
• IUPAC Name: N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C31H22IN3O3S/c32-23-12-14-24(15-13-23)33-29(36)19-35-30(37)28(39-31(35)38)16-22-18-34(27-11-4-3-10-26(22)27)17-21-8-5-7-20-6-1-2-9-25(20)21/h1-16,18H,17,19H2,(H,33,36)/b28-16-
• InChIKey: KNFCYTOTDABHKC-NTFVMDSBSA-N
• XLogP: 7.12
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.51
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126261300) is N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O)Nc1ccc(I)cc1.

What is the InChIKey of N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is KNFCYTOTDABHKC-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H22IN3O3S/c32-23-12-14-24(15-13-23)33-29(36)19-35-30(37)28(39-31(35)38)16-22-18-34(27-11-4-3-10-26(22)27)17-21-8-5-7-20-6-1-2-9-25(20)21/h1-16,18H,17,19H2,(H,33,36)/b28-16-.

What are the key properties of N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 643.51 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126261300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).