(5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H24N4OS2 — CID 2307495

About (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2307495) has the molecular formula C29H24N4OS2 and a molecular weight of 508.67 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2307495
• Molecular Formula: C29H24N4OS2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.14
• IUPAC Name: (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)c2ccccc2n3CC)SC1=S
• InChI: InChI=1S/C29H24N4OS2/c1-3-31-24-13-9-8-12-22(24)23-16-19(14-15-25(23)31)27-20(17-26-28(34)32(4-2)29(35)36-26)18-33(30-27)21-10-6-5-7-11-21/h5-18H,3-4H2,1-2H3/b26-17+
• InChIKey: DTBFRHCENLVKSD-YZSQISJMSA-N
• XLogP: 6.89
• TPSA: 43.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2307495) is (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)c2ccccc2n3CC)SC1=S.

What is the InChIKey of (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DTBFRHCENLVKSD-YZSQISJMSA-N. The full InChI is InChI=1S/C29H24N4OS2/c1-3-31-24-13-9-8-12-22(24)23-16-19(14-15-25(23)31)27-20(17-26-28(34)32(4-2)29(35)36-26)18-33(30-27)21-10-6-5-7-11-21/h5-18H,3-4H2,1-2H3/b26-17+.

What are the key properties of (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.67 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2307495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).