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

C22H23N3O3S3 — CID 18808213

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

3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 18808213) has the molecular formula C22H23N3O3S3 and a molecular weight of 473.65 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 18808213
• Molecular Formula: C22H23N3O3S3
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.09
• IUPAC Name: 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccc(OC3CCCCC3)cc2)SC1=S)Nc1nccs1
• InChI: InChI=1S/C22H23N3O3S3/c26-19(24-21-23-11-13-30-21)10-12-25-20(27)18(31-22(25)29)14-15-6-8-17(9-7-15)28-16-4-2-1-3-5-16/h6-9,11,13-14,16H,1-5,10,12H2,(H,23,24,26)/b18-14-
• InChIKey: BYIBXMRVQZQYGY-JXAWBTAJSA-N
• XLogP: 5.08
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	5.08
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 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 18808213) is 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)/C(=C/c2ccc(OC3CCCCC3)cc2)SC1=S)Nc1nccs1.

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

The InChIKey is BYIBXMRVQZQYGY-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H23N3O3S3/c26-19(24-21-23-11-13-30-21)10-12-25-20(27)18(31-22(25)29)14-15-6-8-17(9-7-15)28-16-4-2-1-3-5-16/h6-9,11,13-14,16H,1-5,10,12H2,(H,23,24,26)/b18-14-.

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

3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 473.65 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 18808213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).