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

C30H34N4O4S2 — CID 6316898

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

ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6316898) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6316898
• Molecular Formula: C30H34N4O4S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.20
• IUPAC Name: ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H34N4O4S2/c1-5-14-33-26(32-15-10-13-22(18-32)29(37)38-6-2)23(19(3)24(17-31)27(33)35)16-25-28(36)34(30(39)40-25)20(4)21-11-8-7-9-12-21/h7-9,11-12,16,20,22H,5-6,10,13-15,18H2,1-4H3/b25-16-
• InChIKey: YMVJXQISTWRXSQ-XYGWBWBKSA-N
• XLogP: 5.18
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.18
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-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate (CID 6316898) is ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate is CCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is YMVJXQISTWRXSQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-5-14-33-26(32-15-10-13-22(18-32)29(37)38-6-2)23(19(3)24(17-31)27(33)35)16-25-28(36)34(30(39)40-25)20(4)21-11-8-7-9-12-21/h7-9,11-12,16,20,22H,5-6,10,13-15,18H2,1-4H3/b25-16-.

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

ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 578.76 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6316898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).