1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide

C31H26Cl2N8O5S2 — CID 135855014

About 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide

1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 135855014) has the molecular formula C31H26Cl2N8O5S2 and a molecular weight of 725.64 g/mol. Its IUPAC name is 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide
• PubChem CID: 135855014
• Molecular Formula: C31H26Cl2N8O5S2
• Molecular Weight: 725.64 g/mol
• Exact Mass: 724.08
• IUPAC Name: 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide
• SMILES: CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC3C(=O)/N=C3/NC(=O)CS3)n21
• InChI: InChI=1S/C31H26Cl2N8O5S2/c1-31(12-18-4-6-19(7-5-18)20-13-34-17-35-14-20)28(44)40(23-10-21(32)9-22(33)11-23)30-36-15-26(41(30)31)48(45,46)39-8-2-3-24(39)27(43)38-29-37-25(42)16-47-29/h4-7,9-11,13-15,17,24H,2-3,8,12,16H2,1H3,(H,37,38,42,43)
• InChIKey: MWGLJBSGSOTKLN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 159.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide (CID 135855014) is 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide is CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC3C(=O)/N=C3/NC(=O)CS3)n21.

What is the InChIKey of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide?

The InChIKey is MWGLJBSGSOTKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N8O5S2/c1-31(12-18-4-6-19(7-5-18)20-13-34-17-35-14-20)28(44)40(23-10-21(32)9-22(33)11-23)30-36-15-26(41(30)31)48(45,46)39-8-2-3-24(39)27(43)38-29-37-25(42)16-47-29/h4-7,9-11,13-15,17,24H,2-3,8,12,16H2,1H3,(H,37,38,42,43).

What are the key properties of 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide?

1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 725.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135855014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).