(2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C21H20N4O4S2 — CID 135899430

IUPAC(2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(C(=O)C[C@@H]2S/C(=N\N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C21H20N4O4S2/c1-12-5-6-13(2)15(8-12)16(26)9-17-19(27)25(10-14-4-3-7-29-14)20(31-17)24-23-18-11-30-21(28)22-18/h3-8,17H,9-11H2,1-2H3,(H,22,23,28)/b24-20-/t17-/m0/s1
InChIKeyXTBNKKVBFBZNLK-DJUDNFEDSA-N
MW456.55 g/mol
LogP3.74
Rot. Bonds6

About (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135899430) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135899430
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name(2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(C(=O)C[C@@H]2S/C(=N\N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C21H20N4O4S2/c1-12-5-6-13(2)15(8-12)16(26)9-17-19(27)25(10-14-4-3-7-29-14)20(31-17)24-23-18-11-30-21(28)22-18/h3-8,17H,9-11H2,1-2H3,(H,22,23,28)/b24-20-/t17-/m0/s1
InChIKeyXTBNKKVBFBZNLK-DJUDNFEDSA-N
XLogP3.74
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one 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

(2E,5S)-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135884872
N-(4-chlorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxo-2-[(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137213568
(2Z)-3-(furan-2-ylmethyl)-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135728961
N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 42993996
(2Z)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135757194
4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830429
2-[(2Z)-2-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 18836472
2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 18836454
4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830413
2-[3-(furan-2-ylmethyl)-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 46802613
2-[2-(2-ethoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 42990957
N-(5-chloro-2-methoxyphenyl)-2-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 42993693

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135899430) is (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(C)c(C(=O)C[C@@H]2S/C(=N\N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)c1.
What is the InChIKey of (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XTBNKKVBFBZNLK-DJUDNFEDSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-12-5-6-13(2)15(8-12)16(26)9-17-19(27)25(10-14-4-3-7-29-14)20(31-17)24-23-18-11-30-21(28)22-18/h3-8,17H,9-11H2,1-2H3,(H,22,23,28)/b24-20-/t17-/m0/s1.
What are the key properties of (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 456.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135899430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).