(2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile

C27H18FN3O2S — CID 18592956

About (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile

(2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile (PubChem CID 18592956) has the molecular formula C27H18FN3O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile
• PubChem CID: 18592956
• Molecular Formula: C27H18FN3O2S
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.11
• IUPAC Name: (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile
• SMILES: N#C/C(C(=O)c1c[nH]c2ccccc12)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C27H18FN3O2S/c28-18-12-10-17(11-13-18)14-24-26(33)31(19-6-2-1-3-7-19)27(34-24)21(15-29)25(32)22-16-30-23-9-5-4-8-20(22)23/h1-13,16,24,30H,14H2/b27-21-
• InChIKey: ZKCBSZUYPQOPOY-MEFGMAGPSA-N
• XLogP: 5.62
• TPSA: 76.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile?

The IUPAC name of (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile (CID 18592956) is (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile.

What is the SMILES notation for (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile?

The canonical SMILES for (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile is N#C/C(C(=O)c1c[nH]c2ccccc12)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1.

What is the InChIKey of (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile?

The InChIKey is ZKCBSZUYPQOPOY-MEFGMAGPSA-N. The full InChI is InChI=1S/C27H18FN3O2S/c28-18-12-10-17(11-13-18)14-24-26(33)31(19-6-2-1-3-7-19)27(34-24)21(15-29)25(32)22-16-30-23-9-5-4-8-20(22)23/h1-13,16,24,30H,14H2/b27-21-.

What are the key properties of (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile?

(2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile has a molecular weight of 467.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(1H-indol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 18592956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).