4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide

C24H21N5O4S2 — CID 142748602

About 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide

4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 142748602) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 142748602
• Molecular Formula: C24H21N5O4S2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)SC1=S)NCc1cccnc1
• InChI: InChI=1S/C24H21N5O4S2/c30-22(26-16-17-4-1-11-25-15-17)6-3-13-28-23(31)21(35-24(28)34)14-20-5-2-12-27(20)18-7-9-19(10-8-18)29(32)33/h1-2,4-5,7-12,14-15H,3,6,13,16H2,(H,26,30)/b21-14-
• InChIKey: LHCSXNJMTAGEOB-STZFKDTASA-N
• XLogP: 4.08
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide (CID 142748602) is 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide is O=C(CCCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)SC1=S)NCc1cccnc1.

What is the InChIKey of 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is LHCSXNJMTAGEOB-STZFKDTASA-N. The full InChI is InChI=1S/C24H21N5O4S2/c30-22(26-16-17-4-1-11-25-15-17)6-3-13-28-23(31)21(35-24(28)34)14-20-5-2-12-27(20)18-7-9-19(10-8-18)29(32)33/h1-2,4-5,7-12,14-15H,3,6,13,16H2,(H,26,30)/b21-14-.

What are the key properties of 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide?

4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 507.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 142748602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).