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

C26H21N5O5S2 — CID 2377509

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

(2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2377509) has the molecular formula C26H21N5O5S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 2377509
• Molecular Formula: C26H21N5O5S2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.10
• IUPAC Name: (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1Cc1ccco1
• InChI: InChI=1S/C26H21N5O5S2/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/h4-13H,15H2,1-3H3/b21-13-,24-18-
• InChIKey: OPBVLPCLOLEGGA-CZTLQWBISA-N
• XLogP: 3.52
• TPSA: 144.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.52
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 (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The IUPAC name of (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2377509) is (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

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

The canonical SMILES for (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1Cc1ccco1.

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

The InChIKey is OPBVLPCLOLEGGA-CZTLQWBISA-N. The full InChI is InChI=1S/C26H21N5O5S2/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/h4-13H,15H2,1-3H3/b21-13-,24-18-.

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

(2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 547.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2377509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).