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

C27H29N5O4S2 — CID 23429813

IUPAC2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C27H29N5O4S2/c1-3-9-31-24(30-12-10-29(11-13-30)16-19-7-5-4-6-8-19)20(18(2)21(15-28)25(31)35)14-22-26(36)32(17-23(33)34)27(37)38-22/h4-8,14H,3,9-13,16-17H2,1-2H3,(H,33,34)/b22-14+
InChIKeyOUAJRNODDSQBIR-HYARGMPZSA-N
MW551.69 g/mol
LogP3.05
Rot. Bonds8

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

2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 23429813) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID23429813
Molecular FormulaC27H29N5O4S2
Molecular Weight551.69 g/mol
Exact Mass551.17
IUPAC Name2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C27H29N5O4S2/c1-3-9-31-24(30-12-10-29(11-13-30)16-19-7-5-4-6-8-19)20(18(2)21(15-28)25(31)35)14-22-26(36)32(17-23(33)34)27(37)38-22/h4-8,14H,3,9-13,16-17H2,1-2H3,(H,33,34)/b22-14+
InChIKeyOUAJRNODDSQBIR-HYARGMPZSA-N
XLogP3.05
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6316727
6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6315815
6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429801
5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316559
6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6317650
11-[5-[[2-(4-benzylpiperazin-1-yl)-1-butyl-5-cyano-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 5266658
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429730
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265604
6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6315816
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 23429185
6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 6317701
6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 23430473

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 23429813) is 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-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-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OUAJRNODDSQBIR-HYARGMPZSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c1-3-9-31-24(30-12-10-29(11-13-30)16-19-7-5-4-6-8-19)20(18(2)21(15-28)25(31)35)14-22-26(36)32(17-23(33)34)27(37)38-22/h4-8,14H,3,9-13,16-17H2,1-2H3,(H,33,34)/b22-14+.
What are the key properties of 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 551.69 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-(4-benzylpiperazin-1-yl)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 23429813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).