ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate

C27H28ClF3N4O3S — CID 123906853

About ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate

ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate (PubChem CID 123906853) has the molecular formula C27H28ClF3N4O3S and a molecular weight of 581.06 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate.

Molecular Properties

• Compound Name: ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate
• PubChem CID: 123906853
• Molecular Formula: C27H28ClF3N4O3S
• Molecular Weight: 581.06 g/mol
• Exact Mass: 580.15
• IUPAC Name: ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate
• SMILES: [H]/N=C(\OCC)c1cc(C=C2SC(=O)N(CCN3CCCC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C27H28ClF3N4O3S/c1-2-38-24(32)20-13-17(14-23-25(36)35(26(37)39-23)12-11-34-9-3-4-10-34)5-8-22(20)33-16-18-6-7-19(28)15-21(18)27(29,30)31/h5-8,13-15,32-33H,2-4,9-12,16H2,1H3/b23-14?,32-24-
• InChIKey: XCJQNNYWUVURKM-XBTNGOQPSA-N
• XLogP: 6.46
• TPSA: 85.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.06
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate?

The IUPAC name of ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate (CID 123906853) is ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate.

What is the SMILES notation for ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate?

The canonical SMILES for ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate is [H]/N=C(\OCC)c1cc(C=C2SC(=O)N(CCN3CCCC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate?

The InChIKey is XCJQNNYWUVURKM-XBTNGOQPSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3S/c1-2-38-24(32)20-13-17(14-23-25(36)35(26(37)39-23)12-11-34-9-3-4-10-34)5-8-22(20)33-16-18-6-7-19(28)15-21(18)27(29,30)31/h5-8,13-15,32-33H,2-4,9-12,16H2,1H3/b23-14?,32-24-.

What are the key properties of ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate?

ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate has a molecular weight of 581.06 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate is sourced from PubChem (CID 123906853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).