4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

C22H17N3O3S2 — CID 6207629

About 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (PubChem CID 6207629) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
• PubChem CID: 6207629
• Molecular Formula: C22H17N3O3S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.07
• IUPAC Name: 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
• SMILES: Cc1c(N2C(=O)/C(=C/c3ccc(C=O)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C22H17N3O3S2/c1-14-19(21(28)25(23(14)2)17-6-4-3-5-7-17)24-20(27)18(30-22(24)29)12-15-8-10-16(13-26)11-9-15/h3-13H,1-2H3/b18-12-
• InChIKey: IMVYXLUFVFFYBV-PDGQHHTCSA-N
• XLogP: 3.70
• TPSA: 64.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?

The IUPAC name of 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (CID 6207629) is 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.

What is the SMILES notation for 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?

The canonical SMILES for 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is Cc1c(N2C(=O)/C(=C/c3ccc(C=O)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?

The InChIKey is IMVYXLUFVFFYBV-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-14-19(21(28)25(23(14)2)17-6-4-3-5-7-17)24-20(27)18(30-22(24)29)12-15-8-10-16(13-26)11-9-15/h3-13H,1-2H3/b18-12-.

What are the key properties of 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?

4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde has a molecular weight of 435.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 6207629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).