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

C24H21N3O3S3 — CID 16630599

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

4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 16630599) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
• PubChem CID: 16630599
• Molecular Formula: C24H21N3O3S3
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.07
• IUPAC Name: 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1nccs1
• InChI: InChI=1S/C24H21N3O3S3/c28-21(26-23-25-11-13-32-23)10-5-12-27-22(29)20(33-24(27)31)15-18-8-4-9-19(14-18)30-16-17-6-2-1-3-7-17/h1-4,6-9,11,13-15H,5,10,12,16H2,(H,25,26,28)/b20-15-
• InChIKey: MHRWDFRWPXGRCO-HKWRFOASSA-N
• XLogP: 5.34
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (CID 16630599) is 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.

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

The canonical SMILES for 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is O=C(CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1nccs1.

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

The InChIKey is MHRWDFRWPXGRCO-HKWRFOASSA-N. The full InChI is InChI=1S/C24H21N3O3S3/c28-21(26-23-25-11-13-32-23)10-5-12-27-22(29)20(33-24(27)31)15-18-8-4-9-19(14-18)30-16-17-6-2-1-3-7-17/h1-4,6-9,11,13-15H,5,10,12,16H2,(H,25,26,28)/b20-15-.

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

4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 495.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 16630599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).