ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate

C28H35N3O3S2 — CID 23473710

About ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate (PubChem CID 23473710) has the molecular formula C28H35N3O3S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate
• PubChem CID: 23473710
• Molecular Formula: C28H35N3O3S2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.21
• IUPAC Name: ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate
• SMILES: CCCCCCN1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCC(C(=O)OCC)CC2)SC1=S
• InChI: InChI=1S/C28H35N3O3S2/c1-4-6-7-8-14-31-26(32)23(36-28(31)35)18-22-17-21-11-9-10-19(3)24(21)29-25(22)30-15-12-20(13-16-30)27(33)34-5-2/h9-11,17-18,20H,4-8,12-16H2,1-3H3/b23-18-
• InChIKey: OKPZQTSSTBHKFS-NKFKGCMQSA-N
• XLogP: 6.10
• TPSA: 62.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate (CID 23473710) is ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate is CCCCCCN1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCC(C(=O)OCC)CC2)SC1=S.

What is the InChIKey of ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate?

The InChIKey is OKPZQTSSTBHKFS-NKFKGCMQSA-N. The full InChI is InChI=1S/C28H35N3O3S2/c1-4-6-7-8-14-31-26(32)23(36-28(31)35)18-22-17-21-11-9-10-19(3)24(21)29-25(22)30-15-12-20(13-16-30)27(33)34-5-2/h9-11,17-18,20H,4-8,12-16H2,1-3H3/b23-18-.

What are the key properties of ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate?

ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 525.74 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).