3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one

C54H52N10O7S2 — CID 167652317

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one (PubChem CID 167652317) has the molecular formula C54H52N10O7S2 and a molecular weight of 1017.21 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one
• PubChem CID: 167652317
• Molecular Formula: C54H52N10O7S2
• Molecular Weight: 1017.21 g/mol
• Exact Mass: 1016.35
• IUPAC Name: 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one
• SMILES: Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)N2CCSC2=O)ccc1-c1ccc(-n2ccnc2)cc1.Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1.O=C1NCCS1
• InChI: InChI=1S/C27H25N5O3S.C24H22N4O3.C3H5NOS/c1-18-16-20(26(28)34)4-9-23(18)32-22(8-11-25(33)31-14-15-36-27(31)35)7-10-24(32)19-2-5-21(6-3-19)30-13-12-29-17-30;1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27;5-3-4-1-2-6-3/h2-7,9-10,12-13,16-17H,8,11,14-15H2,1H3,(H2,28,34);2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30);1-2H2,(H,4,5)
• InChIKey: QTGCSYKCMMQDSH-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 235.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.21
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one?

The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one (CID 167652317) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one.

What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one?

The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)N2CCSC2=O)ccc1-c1ccc(-n2ccnc2)cc1.Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1.O=C1NCCS1.

What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one?

The InChIKey is QTGCSYKCMMQDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S.C24H22N4O3.C3H5NOS/c1-18-16-20(26(28)34)4-9-23(18)32-22(8-11-25(33)31-14-15-36-27(31)35)7-10-24(32)19-2-5-21(6-3-19)30-13-12-29-17-30;1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27;5-3-4-1-2-6-3/h2-7,9-10,12-13,16-17H,8,11,14-15H2,1H3,(H2,28,34);2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30);1-2H2,(H,4,5).

What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one?

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one has a molecular weight of 1017.21 g/mol, XLogP of 8.56, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid;4-[2-(4-imidazol-1-ylphenyl)-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]pyrrol-1-yl]-3-methylbenzamide;1,3-thiazolidin-2-one is sourced from PubChem (CID 167652317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).