N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C28H26N2O3S2 — CID 16630094

About N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 16630094) has the molecular formula C28H26N2O3S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 16630094
• Molecular Formula: C28H26N2O3S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.14
• IUPAC Name: N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
• InChI: InChI=1S/C28H26N2O3S2/c1-20-9-5-6-14-24(20)29-26(31)15-8-16-30-27(32)25(35-28(30)34)18-22-12-7-13-23(17-22)33-19-21-10-3-2-4-11-21/h2-7,9-14,17-18H,8,15-16,19H2,1H3,(H,29,31)/b25-18-
• InChIKey: ZEMVHZSSHPZUAC-BWAHOGKJSA-N
• XLogP: 6.19
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 16630094) is N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S.

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

The InChIKey is ZEMVHZSSHPZUAC-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H26N2O3S2/c1-20-9-5-6-14-24(20)29-26(31)15-8-16-30-27(32)25(35-28(30)34)18-22-12-7-13-23(17-22)33-19-21-10-3-2-4-11-21/h2-7,9-14,17-18H,8,15-16,19H2,1H3,(H,29,31)/b25-18-.

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

N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 502.66 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 16630094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).