(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C34H28N4O4S — CID 6309679

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

(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6309679) has the molecular formula C34H28N4O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6309679
• Molecular Formula: C34H28N4O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.18
• IUPAC Name: (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C34H28N4O4S/c1-23-30(29-10-6-7-11-31(29)36(23)21-24-12-16-27(17-13-24)38(40)41)20-32-33(39)37(22-25-14-18-28(42-2)19-15-25)34(43-32)35-26-8-4-3-5-9-26/h3-20H,21-22H2,1-2H3/b32-20-,35-34-
• InChIKey: NDOXERREIHIFJT-NIIBPYQZSA-N
• XLogP: 7.72
• TPSA: 89.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 6309679) is (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)S/C2=N\c2ccccc2)cc1.

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

The InChIKey is NDOXERREIHIFJT-NIIBPYQZSA-N. The full InChI is InChI=1S/C34H28N4O4S/c1-23-30(29-10-6-7-11-31(29)36(23)21-24-12-16-27(17-13-24)38(40)41)20-32-33(39)37(22-25-14-18-28(42-2)19-15-25)34(43-32)35-26-8-4-3-5-9-26/h3-20H,21-22H2,1-2H3/b32-20-,35-34-.

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

(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 588.69 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6309679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).