(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one

C20H23N3O3S — CID 26029098

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)16(24)11-19-22(18(26)13-27-19)12-17(25)23-10-9-15(21-23)14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3/b19-11-
InChIKeyAOTMBHJYUUESGI-ODLFYWEKSA-N
MW385.49 g/mol
LogP2.65
Rot. Bonds4

About (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 26029098) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one
PubChem CID26029098
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)16(24)11-19-22(18(26)13-27-19)12-17(25)23-10-9-15(21-23)14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3/b19-11-
InChIKeyAOTMBHJYUUESGI-ODLFYWEKSA-N
XLogP2.65
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one (CID 26029098) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is AOTMBHJYUUESGI-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(2,3)16(24)11-19-22(18(26)13-27-19)12-17(25)23-10-9-15(21-23)14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3/b19-11-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 26029098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).