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

C30H32N4O6S2 — CID 6316915

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

ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6316915) has the molecular formula C30H32N4O6S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6316915
• Molecular Formula: C30H32N4O6S2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.18
• IUPAC Name: ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H32N4O6S2/c1-4-10-33-26(32-11-6-7-20(16-32)29(37)38-5-2)21(18(3)22(14-31)27(33)35)13-25-28(36)34(30(41)42-25)15-19-8-9-23-24(12-19)40-17-39-23/h8-9,12-13,20H,4-7,10-11,15-17H2,1-3H3/b25-13-
• InChIKey: NXYMXRSVFAAKFX-MXAYSNPKSA-N
• XLogP: 4.35
• TPSA: 114.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate (CID 6316915) is ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate is CCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NXYMXRSVFAAKFX-MXAYSNPKSA-N. The full InChI is InChI=1S/C30H32N4O6S2/c1-4-10-33-26(32-11-6-7-20(16-32)29(37)38-5-2)21(18(3)22(14-31)27(33)35)13-25-28(36)34(30(41)42-25)15-19-8-9-23-24(12-19)40-17-39-23/h8-9,12-13,20H,4-7,10-11,15-17H2,1-3H3/b25-13-.

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

ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6316915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).