6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide

C26H32N4O3S3 — CID 18807849

About 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide

6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide (PubChem CID 18807849) has the molecular formula C26H32N4O3S3 and a molecular weight of 544.77 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide
• PubChem CID: 18807849
• Molecular Formula: C26H32N4O3S3
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.16
• IUPAC Name: 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide
• SMILES: CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3OC3CCCCC3)SC2=S)s1
• InChI: InChI=1S/C26H32N4O3S3/c1-2-23-28-29-25(36-23)27-22(31)15-7-4-10-16-30-24(32)21(35-26(30)34)17-18-11-8-9-14-20(18)33-19-12-5-3-6-13-19/h8-9,11,14,17,19H,2-7,10,12-13,15-16H2,1H3,(H,27,29,31)/b21-17-
• InChIKey: LJKQRHCJGLMDHD-FXBPSFAMSA-N
• XLogP: 6.21
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	6.21
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide (CID 18807849) is 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide is CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3OC3CCCCC3)SC2=S)s1.

What is the InChIKey of 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide?

The InChIKey is LJKQRHCJGLMDHD-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H32N4O3S3/c1-2-23-28-29-25(36-23)27-22(31)15-7-4-10-16-30-24(32)21(35-26(30)34)17-18-11-8-9-14-20(18)33-19-12-5-3-6-13-19/h8-9,11,14,17,19H,2-7,10,12-13,15-16H2,1H3,(H,27,29,31)/b21-17-.

What are the key properties of 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide?

6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide has a molecular weight of 544.77 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)hexanamide is sourced from PubChem (CID 18807849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).