(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C32H28N4O2S — CID 50856952

About (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50856952) has the molecular formula C32H28N4O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50856952
• Molecular Formula: C32H28N4O2S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.19
• IUPAC Name: (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-n2c(C)ccc2/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C32H28N4O2S/c1-22-12-13-26(36(22)25-14-16-27(38-2)17-15-25)20-30-31(37)35(32(39-30)34-24-8-4-3-5-9-24)19-18-23-21-33-29-11-7-6-10-28(23)29/h3-17,20-21,33H,18-19H2,1-2H3/b30-20-,34-32-
• InChIKey: KNQCBKWMAGDRNJ-JXNKHVOESA-N
• XLogP: 7.12
• TPSA: 62.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50856952) is (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(-n2c(C)ccc2/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1.

What is the InChIKey of (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is KNQCBKWMAGDRNJ-JXNKHVOESA-N. The full InChI is InChI=1S/C32H28N4O2S/c1-22-12-13-26(36(22)25-14-16-27(38-2)17-15-25)20-30-31(37)35(32(39-30)34-24-8-4-3-5-9-24)19-18-23-21-33-29-11-7-6-10-28(23)29/h3-17,20-21,33H,18-19H2,1-2H3/b30-20-,34-32-.

What are the key properties of (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 532.67 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50856952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).