N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C27H23N5O4S6 — CID 6535477

About N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 6535477) has the molecular formula C27H23N5O4S6 and a molecular weight of 673.91 g/mol. Its IUPAC name is N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 6535477
• Molecular Formula: C27H23N5O4S6
• Molecular Weight: 673.91 g/mol
• Exact Mass: 673.01
• IUPAC Name: N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCc3nnc(NC(=O)CCCN4C(=O)/C(=C/c5cccs5)SC4=S)s3)C2=O)cc1
• InChI: InChI=1S/C27H23N5O4S6/c1-36-17-8-6-16(7-9-17)14-19-23(34)32(27(38)40-19)12-10-22-29-30-25(42-22)28-21(33)5-2-11-31-24(35)20(41-26(31)37)15-18-4-3-13-39-18/h3-4,6-9,13-15H,2,5,10-12H2,1H3,(H,28,30,33)/b19-14-,20-15-
• InChIKey: GBFUCEHRLDBBEQ-SGAFJUGLSA-N
• XLogP: 5.67
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.91
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 6535477) is N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is COc1ccc(/C=C2\SC(=S)N(CCc3nnc(NC(=O)CCCN4C(=O)/C(=C/c5cccs5)SC4=S)s3)C2=O)cc1.

What is the InChIKey of N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is GBFUCEHRLDBBEQ-SGAFJUGLSA-N. The full InChI is InChI=1S/C27H23N5O4S6/c1-36-17-8-6-16(7-9-17)14-19-23(34)32(27(38)40-19)12-10-22-29-30-25(42-22)28-21(33)5-2-11-31-24(35)20(41-26(31)37)15-18-4-3-13-39-18/h3-4,6-9,13-15H,2,5,10-12H2,1H3,(H,28,30,33)/b19-14-,20-15-.

What are the key properties of N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 673.91 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 6535477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).