N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide

C29H31N5O3S — CID 126214110

About N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 126214110) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
• PubChem CID: 126214110
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
• SMILES: CCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)S/C1=N\c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H31N5O3S/c1-4-33-28(36)26(38-29(33)30-24-10-12-25(13-11-24)32-14-16-37-17-15-32)19-23-18-20(2)34(21(23)3)31-27(35)22-8-6-5-7-9-22/h5-13,18-19H,4,14-17H2,1-3H3,(H,31,35)/b26-19-,30-29-
• InChIKey: CGXOSXNGSMGIBS-NPLUKTODSA-N
• XLogP: 4.95
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?

The IUPAC name of N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 126214110) is N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide.

What is the SMILES notation for N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?

The canonical SMILES for N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide is CCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)S/C1=N\c1ccc(N2CCOCC2)cc1.

What is the InChIKey of N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?

The InChIKey is CGXOSXNGSMGIBS-NPLUKTODSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-4-33-28(36)26(38-29(33)30-24-10-12-25(13-11-24)32-14-16-37-17-15-32)19-23-18-20(2)34(21(23)3)31-27(35)22-8-6-5-7-9-22/h5-13,18-19H,4,14-17H2,1-3H3,(H,31,35)/b26-19-,30-29-.

What are the key properties of N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?

N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 529.67 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 126214110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).