ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate

C27H27ClN4O4S2 — CID 3343883

About ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 3343883) has the molecular formula C27H27ClN4O4S2 and a molecular weight of 571.12 g/mol. Its IUPAC name is ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 3343883
• Molecular Formula: C27H27ClN4O4S2
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.12
• IUPAC Name: ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(Cc4ccccc4Cl)C3=O)c(C)c(C#N)c(=O)n2C)CC1
• InChI: InChI=1S/C27H27ClN4O4S2/c1-4-36-26(35)17-9-11-31(12-10-17)23-19(16(2)20(14-29)24(33)30(23)3)13-22-25(34)32(27(37)38-22)15-18-7-5-6-8-21(18)28/h5-8,13,17H,4,9-12,15H2,1-3H3
• InChIKey: CLDXVBYSMRGKLR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 3343883) is ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(Cc4ccccc4Cl)C3=O)c(C)c(C#N)c(=O)n2C)CC1.

What is the InChIKey of ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is CLDXVBYSMRGKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S2/c1-4-36-26(35)17-9-11-31(12-10-17)23-19(16(2)20(14-29)24(33)30(23)3)13-22-25(34)32(27(37)38-22)15-18-7-5-6-8-21(18)28/h5-8,13,17H,4,9-12,15H2,1-3H3.

What are the key properties of ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 571.12 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 3343883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).