3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide

C35H28N4O7S4 — CID 160697480

About 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide

3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide (PubChem CID 160697480) has the molecular formula C35H28N4O7S4 and a molecular weight of 744.90 g/mol. Its IUPAC name is 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
• PubChem CID: 160697480
• Molecular Formula: C35H28N4O7S4
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.08
• IUPAC Name: 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
• SMILES: O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)NN3CCCCC3)c2)o1.O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
• InChI: InChI=1S/C20H19N3O3S2.C15H9NO4S2/c24-18(22-23-9-2-1-3-10-23)14-6-4-5-13(11-14)16-8-7-15(26-16)12-17-19(25)21-20(27)28-17;17-13-12(22-15(21)16-13)7-10-4-5-11(20-10)8-2-1-3-9(6-8)14(18)19/h4-8,11-12H,1-3,9-10H2,(H,22,24)(H,21,25,27);1-7H,(H,18,19)(H,16,17,21)/b17-12-;12-7-
• InChIKey: RQEJRTFHRJSMRF-RJDUDMOSSA-N
• XLogP: 6.70
• TPSA: 154.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', '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-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

The IUPAC name of 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide (CID 160697480) is 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide.

What is the SMILES notation for 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

The canonical SMILES for 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide is O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)NN3CCCCC3)c2)o1.O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1.

What is the InChIKey of 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

The InChIKey is RQEJRTFHRJSMRF-RJDUDMOSSA-N. The full InChI is InChI=1S/C20H19N3O3S2.C15H9NO4S2/c24-18(22-23-9-2-1-3-10-23)14-6-4-5-13(11-14)16-8-7-15(26-16)12-17-19(25)21-20(27)28-17;17-13-12(22-15(21)16-13)7-10-4-5-11(20-10)8-2-1-3-9(6-8)14(18)19/h4-8,11-12H,1-3,9-10H2,(H,22,24)(H,21,25,27);1-7H,(H,18,19)(H,16,17,21)/b17-12-;12-7-.

What are the key properties of 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide has a molecular weight of 744.90 g/mol, XLogP of 6.70, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide is sourced from PubChem (CID 160697480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).