N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C28H21N5O5S2 — CID 4122587

About N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 4122587) has the molecular formula C28H21N5O5S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 4122587
• Molecular Formula: C28H21N5O5S2
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.10
• IUPAC Name: N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21N5O5S2/c1-17-8-10-18(11-9-17)26(34)30-32-27(35)24(40-28(32)39)15-20-16-31(21-6-4-3-5-7-21)29-25(20)19-12-13-23(38-2)22(14-19)33(36)37/h3-16H,1-2H3,(H,30,34)
• InChIKey: OKAWJASICVCJBI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 4122587) is N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is OKAWJASICVCJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O5S2/c1-17-8-10-18(11-9-17)26(34)30-32-27(35)24(40-28(32)39)15-20-16-31(21-6-4-3-5-7-21)29-25(20)19-12-13-23(38-2)22(14-19)33(36)37/h3-16H,1-2H3,(H,30,34).

What are the key properties of N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 571.64 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 4122587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).