N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C28H18ClF4N3O3S — CID 18772874

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 18772874) has the molecular formula C28H18ClF4N3O3S and a molecular weight of 587.98 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 18772874
• Molecular Formula: C28H18ClF4N3O3S
• Molecular Weight: 587.98 g/mol
• Exact Mass: 587.07
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: O=C(Cn1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C28H18ClF4N3O3S/c29-20-10-9-18(28(31,32)33)12-22(20)34-25(37)15-35-13-17(19-6-2-4-8-23(19)35)11-24-26(38)36(27(39)40-24)14-16-5-1-3-7-21(16)30/h1-13H,14-15H2,(H,34,37)/b24-11+
• InChIKey: FHDWIYJXWABMAQ-BHGWPJFGSA-N
• XLogP: 7.33
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.98
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 18772874) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is FHDWIYJXWABMAQ-BHGWPJFGSA-N. The full InChI is InChI=1S/C28H18ClF4N3O3S/c29-20-10-9-18(28(31,32)33)12-22(20)34-25(37)15-35-13-17(19-6-2-4-8-23(19)35)11-24-26(38)36(27(39)40-24)14-16-5-1-3-7-21(16)30/h1-13H,14-15H2,(H,34,37)/b24-11+.

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 587.98 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 18772874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).