2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C26H26N4O4S2 — CID 23428781

IUPAC2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C26H26N4O4S2/c1-16-19(13-21-25(34)30(15-22(31)32)26(35)36-21)23(28(2)24(33)20(16)14-27)29-10-8-18(9-11-29)12-17-6-4-3-5-7-17/h3-7,13,18H,8-12,15H2,1-2H3,(H,31,32)/b21-13+
InChIKeyUVQBXFLOOFTZEJ-FYJGNVAPSA-N
MW522.65 g/mol
LogP3.31
Rot. Bonds6

About 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 23428781) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID23428781
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C26H26N4O4S2/c1-16-19(13-21-25(34)30(15-22(31)32)26(35)36-21)23(28(2)24(33)20(16)14-27)29-10-8-18(9-11-29)12-17-6-4-3-5-7-17/h3-7,13,18H,8-12,15H2,1-2H3,(H,31,32)/b21-13+
InChIKeyUVQBXFLOOFTZEJ-FYJGNVAPSA-N
XLogP3.31
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 23428781) is 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N.
What is the InChIKey of 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is UVQBXFLOOFTZEJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-16-19(13-21-25(34)30(15-22(31)32)26(35)36-21)23(28(2)24(33)20(16)14-27)29-10-8-18(9-11-29)12-17-6-4-3-5-7-17/h3-7,13,18H,8-12,15H2,1-2H3,(H,31,32)/b21-13+.
What are the key properties of 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 522.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-(4-benzylpiperidin-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 23428781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).