methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C25H29N5O5S — CID 126142188

About methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126142188) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126142188
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C
• InChI: InChI=1S/C25H29N5O5S/c1-16-12-18(13-22-24(32)26(3)25(36)28(22)15-23(31)35-4)17(2)29(16)19-8-9-20(21(14-19)30(33)34)27-10-6-5-7-11-27/h8-9,12-14H,5-7,10-11,15H2,1-4H3/b22-13-
• InChIKey: WJQUAFKOSGZJOH-XKZIYDEJSA-N
• XLogP: 3.57
• TPSA: 101.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126142188) is methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C.

What is the InChIKey of methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is WJQUAFKOSGZJOH-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-16-12-18(13-22-24(32)26(3)25(36)28(22)15-23(31)35-4)17(2)29(16)19-8-9-20(21(14-19)30(33)34)27-10-6-5-7-11-27/h8-9,12-14H,5-7,10-11,15H2,1-4H3/b22-13-.

What are the key properties of methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 511.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126142188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).