2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one

C21H27N3O3S — CID 4144090

IUPAC2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)C=C1SCC(=O)N1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)17(25)13-20-24(19(27)15-28-20)14-18(26)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyKMUHEZAGSJPVFO-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.37
Rot. Bonds4

About 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one

2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 4144090) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
PubChem CID4144090
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)C=C1SCC(=O)N1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)17(25)13-20-24(19(27)15-28-20)14-18(26)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyKMUHEZAGSJPVFO-UHFFFAOYSA-N
XLogP2.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.37
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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Related Compounds

1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 112778988
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718
3,3-dimethyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indol-2-one
CID 58834365
3-[2-oxo-2-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 42099253
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1312108
4-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,4-benzodiazepine-2,5-dione
CID 46365504
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159
2-(4,5-dimethyl-2H-1,3-thiazol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone;hydrobromide
CID 173113589

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one (CID 4144090) is 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)C=C1SCC(=O)N1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is KMUHEZAGSJPVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21(2,3)17(25)13-20-24(19(27)15-28-20)14-18(26)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 401.53 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4144090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).