2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C23H14F6N2O4S — CID 90307534

About 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 90307534) has the molecular formula C23H14F6N2O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 90307534
• Molecular Formula: C23H14F6N2O4S
• Molecular Weight: 528.43 g/mol
• Exact Mass: 528.06
• IUPAC Name: 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)S/C(=C\c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H14F6N2O4S/c24-22(25,26)15-3-2-14(16(9-15)23(27,28)29)10-30-6-5-13-7-12(1-4-17(13)30)8-18-20(34)31(11-19(32)33)21(35)36-18/h1-9H,10-11H2,(H,32,33)/b18-8-
• InChIKey: RBOMOXPPVJPBSJ-LSCVHKIXSA-N
• XLogP: 5.85
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	5.85
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 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 90307534) is 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is RBOMOXPPVJPBSJ-LSCVHKIXSA-N. The full InChI is InChI=1S/C23H14F6N2O4S/c24-22(25,26)15-3-2-14(16(9-15)23(27,28)29)10-30-6-5-13-7-12(1-4-17(13)30)8-18-20(34)31(11-19(32)33)21(35)36-18/h1-9H,10-11H2,(H,32,33)/b18-8-.

What are the key properties of 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 528.43 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 90307534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).