(5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

C30H23N3O3S — CID 21374605

About (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 21374605) has the molecular formula C30H23N3O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 21374605
• Molecular Formula: C30H23N3O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.15
• IUPAC Name: (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\S/C(=C\c3cccn3-c3ccc4ccccc4c3)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C30H23N3O3S/c1-35-26-14-11-23(12-15-26)31-30-33(20-27-9-5-17-36-27)29(34)28(37-30)19-24-8-4-16-32(24)25-13-10-21-6-2-3-7-22(21)18-25/h2-19H,20H2,1H3/b28-19-,31-30-
• InChIKey: BEUYSBWTBFDDCW-AGJGHCONSA-N
• XLogP: 7.04
• TPSA: 59.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 21374605) is (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C\c3cccn3-c3ccc4ccccc4c3)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is BEUYSBWTBFDDCW-AGJGHCONSA-N. The full InChI is InChI=1S/C30H23N3O3S/c1-35-26-14-11-23(12-15-26)31-30-33(20-27-9-5-17-36-27)29(34)28(37-30)19-24-8-4-16-32(24)25-13-10-21-6-2-3-7-22(21)18-25/h2-19H,20H2,1H3/b28-19-,31-30-.

What are the key properties of (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 505.60 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21374605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).