3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

C18H15N5O4S — CID 132549059

IUPAC3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nc(N3C(=O)CSC3c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C18H15N5O4S/c1-27-14-8-4-11(5-9-14)16-19-18(21-20-16)22-15(24)10-28-17(22)12-2-6-13(7-3-12)23(25)26/h2-9,17H,10H2,1H3,(H,19,20,21)
InChIKeyCVMWIYVBHLLQIC-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.17
Rot. Bonds5

About 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 132549059) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID132549059
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nc(N3C(=O)CSC3c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C18H15N5O4S/c1-27-14-8-4-11(5-9-14)16-19-18(21-20-16)22-15(24)10-28-17(22)12-2-6-13(7-3-12)23(25)26/h2-9,17H,10H2,1H3,(H,19,20,21)
InChIKeyCVMWIYVBHLLQIC-UHFFFAOYSA-N
XLogP3.17
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-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

(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228855
2-(4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2839840
3-(3,5-dichlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 126476201
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide
CID 15272755
3-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3858882
3-(4-iodophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 17384306
(2S)-3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 1274540
3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 53473740
(2R)-3-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 139069698
2-[4-(dimethylamino)phenyl]-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazolidin-4-one
CID 4241332

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (CID 132549059) is 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is COc1ccc(-c2nc(N3C(=O)CSC3c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is CVMWIYVBHLLQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-27-14-8-4-11(5-9-14)16-19-18(21-20-16)22-15(24)10-28-17(22)12-2-6-13(7-3-12)23(25)26/h2-9,17H,10H2,1H3,(H,19,20,21).
What are the key properties of 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 397.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 132549059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).