(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one

C29H27N5O2S — CID 6392025

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 6392025) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 6392025
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one
• SMILES: Cc1c(/N=C2\S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H27N5O2S/c1-20-26(28(36)34(32(20)4)24-13-9-6-10-14-24)30-29-33(23-11-7-5-8-12-23)27(35)25(37-29)19-21-15-17-22(18-16-21)31(2)3/h5-19H,1-4H3/b25-19+,30-29-
• InChIKey: QBPIZOVEZTWWME-YTZMEOJYSA-N
• XLogP: 5.36
• TPSA: 62.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one (CID 6392025) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one is Cc1c(/N=C2\S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is QBPIZOVEZTWWME-YTZMEOJYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-20-26(28(36)34(32(20)4)24-13-9-6-10-14-24)30-29-33(23-11-7-5-8-12-23)27(35)25(37-29)19-21-15-17-22(18-16-21)31(2)3/h5-19H,1-4H3/b25-19+,30-29-.

What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one?

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 509.64 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 6392025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).