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

C26H19N3O4S — CID 3236880

IUPAC3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIInChI=1S/C26H19N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)21-15-29(18-8-2-1-3-9-18)27-24(21)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-13,15,25H,14,16H2
InChIKeyYJDJTIQDXLHPCZ-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.01
Rot. Bonds5

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

3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 3236880) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
PubChem CID3236880
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIInChI=1S/C26H19N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)21-15-29(18-8-2-1-3-9-18)27-24(21)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-13,15,25H,14,16H2
InChIKeyYJDJTIQDXLHPCZ-UHFFFAOYSA-N
XLogP5.01
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (CID 3236880) is 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is YJDJTIQDXLHPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)21-15-29(18-8-2-1-3-9-18)27-24(21)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-13,15,25H,14,16H2.
What are the key properties of 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 469.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3236880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).