(2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile

C29H21F3N6O4S2 — CID 75409748

About (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile

(2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile (PubChem CID 75409748) has the molecular formula C29H21F3N6O4S2 and a molecular weight of 638.65 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
• PubChem CID: 75409748
• Molecular Formula: C29H21F3N6O4S2
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.10
• IUPAC Name: (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
• SMILES: N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H21F3N6O4S2/c30-29(31,32)20-7-2-3-8-21(20)37-26(40)24(43-27(37)19(17-33)25(39)36-13-4-1-5-14-36)16-18-9-10-23(22(15-18)38(41)42)44-28-34-11-6-12-35-28/h2-3,6-12,15-16H,1,4-5,13-14H2/b24-16-,27-19+
• InChIKey: FBDNCNYSIXJESE-QCKIJXMVSA-N
• XLogP: 4.28
• TPSA: 135.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile?

The IUPAC name of (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile (CID 75409748) is (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile.

What is the SMILES notation for (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile?

The canonical SMILES for (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile is N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile?

The InChIKey is FBDNCNYSIXJESE-QCKIJXMVSA-N. The full InChI is InChI=1S/C29H21F3N6O4S2/c30-29(31,32)20-7-2-3-8-21(20)37-26(40)24(43-27(37)19(17-33)25(39)36-13-4-1-5-14-36)16-18-9-10-23(22(15-18)38(41)42)44-28-34-11-6-12-35-28/h2-3,6-12,15-16H,1,4-5,13-14H2/b24-16-,27-19+.

What are the key properties of (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile?

(2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile has a molecular weight of 638.65 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 75409748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).