ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate

C27H33N3O3S2 — CID 23473734

About ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 23473734) has the molecular formula C27H33N3O3S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate
• PubChem CID: 23473734
• Molecular Formula: C27H33N3O3S2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.20
• IUPAC Name: ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate
• SMILES: CCCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(C(=O)OCC)CC2)SC1=S
• InChI: InChI=1S/C27H33N3O3S2/c1-4-6-7-12-30-25(31)23(35-27(30)34)17-21-16-20-15-18(3)8-9-22(20)28-24(21)29-13-10-19(11-14-29)26(32)33-5-2/h8-9,15-17,19H,4-7,10-14H2,1-3H3/b23-17-
• InChIKey: NZAZHGGJAWYBRH-QJOMJCCJSA-N
• XLogP: 5.71
• TPSA: 62.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.71
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-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate (CID 23473734) is ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate is CCCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(C(=O)OCC)CC2)SC1=S.

What is the InChIKey of ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate?

The InChIKey is NZAZHGGJAWYBRH-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H33N3O3S2/c1-4-6-7-12-30-25(31)23(35-27(30)34)17-21-16-20-15-18(3)8-9-22(20)28-24(21)29-13-10-19(11-14-29)26(32)33-5-2/h8-9,15-17,19H,4-7,10-14H2,1-3H3/b23-17-.

What are the key properties of ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate?

ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 511.71 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23473734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).