3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one

C28H21N3O3S — CID 2874806

IUPAC3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1
InChIInChI=1S/C28H21N3O3S/c32-25-18-35-27(30(25)16-19-9-3-1-4-10-19)23-17-31(21-12-5-2-6-13-21)29-26(23)22-15-20-11-7-8-14-24(20)34-28(22)33/h1-15,17,27H,16,18H2
InChIKeyPCUFSHHOBCRZTP-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.42
Rot. Bonds5

About 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one

3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 2874806) has the molecular formula C28H21N3O3S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
PubChem CID2874806
Molecular FormulaC28H21N3O3S
Molecular Weight479.56 g/mol
Exact Mass479.13
IUPAC Name3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1
InChIInChI=1S/C28H21N3O3S/c32-25-18-35-27(30(25)16-19-9-3-1-4-10-19)23-17-31(21-12-5-2-6-13-21)29-26(23)22-15-20-11-7-8-14-24(20)34-28(22)33/h1-15,17,27H,16,18H2
InChIKeyPCUFSHHOBCRZTP-UHFFFAOYSA-N
XLogP5.42
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-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

3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976991
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
3-[4-(Morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2475487
3-(Furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 3236880
3-[(5Z)-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1315240
3-((5E)-5-{[3-(4-ethoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 1315238
3-(Furan-2-ylmethyl)-2-[4-(2-oxochromen-3-yl)-1-phenylpyrazol-3-yl]-1,3-thiazolidin-4-one
CID 2998250
2-[3-(2-Oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 3297811
2-[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3-benzyl-1,3-thiazolidin-4-one
CID 3377717
(2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 71453114

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (CID 2874806) is 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is PCUFSHHOBCRZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3S/c32-25-18-35-27(30(25)16-19-9-3-1-4-10-19)23-17-31(21-12-5-2-6-13-21)29-26(23)22-15-20-11-7-8-14-24(20)34-28(22)33/h1-15,17,27H,16,18H2.
What are the key properties of 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 479.56 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2874806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).