4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile

C26H25N5O5S2 — CID 4239090

About 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile

4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile (PubChem CID 4239090) has the molecular formula C26H25N5O5S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile.

Molecular Properties

• Compound Name: 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
• PubChem CID: 4239090
• Molecular Formula: C26H25N5O5S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.13
• IUPAC Name: 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
• SMILES: CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1CC1CCCO1
• InChI: InChI=1S/C26H25N5O5S2/c1-26(2,3)22(32)18(14-27)24-30(15-17-6-4-11-36-17)23(33)21(37-24)13-16-7-8-20(19(12-16)31(34)35)38-25-28-9-5-10-29-25/h5,7-10,12-13,17H,4,6,11,15H2,1-3H3
• InChIKey: KMASBDKFPLCIFP-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 141.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?

The IUPAC name of 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile (CID 4239090) is 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile.

What is the SMILES notation for 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?

The canonical SMILES for 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1CC1CCCO1.

What is the InChIKey of 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?

The InChIKey is KMASBDKFPLCIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S2/c1-26(2,3)22(32)18(14-27)24-30(15-17-6-4-11-36-17)23(33)21(37-24)13-16-7-8-20(19(12-16)31(34)35)38-25-28-9-5-10-29-25/h5,7-10,12-13,17H,4,6,11,15H2,1-3H3.

What are the key properties of 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile?

4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile has a molecular weight of 551.65 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile is sourced from PubChem (CID 4239090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).