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

C21H13ClF3N3O3S — CID 71951950

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 71951950) has the molecular formula C21H13ClF3N3O3S and a molecular weight of 479.87 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
• PubChem CID: 71951950
• Molecular Formula: C21H13ClF3N3O3S
• Molecular Weight: 479.87 g/mol
• Exact Mass: 479.03
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
• SMILES: O=C(Cn1cc(C=C2SC(=O)NC2=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C21H13ClF3N3O3S/c22-14-6-5-12(21(23,24)25)8-15(14)26-18(29)10-28-9-11(13-3-1-2-4-16(13)28)7-17-19(30)27-20(31)32-17/h1-9H,10H2,(H,26,29)(H,27,30,31)
• InChIKey: WGIRVNBSXLTLLB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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-[(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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 71951950) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(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-[(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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is O=C(Cn1cc(C=C2SC(=O)NC2=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is WGIRVNBSXLTLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O3S/c22-14-6-5-12(21(23,24)25)8-15(14)26-18(29)10-28-9-11(13-3-1-2-4-16(13)28)7-17-19(30)27-20(31)32-17/h1-9H,10H2,(H,26,29)(H,27,30,31).

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 479.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 71951950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).