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

C21H27N3O3S — CID 2434368

IUPAC(2Z)-2-(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=C1\SCC(=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/b20-13-
InChIKeyKMUHEZAGSJPVFO-MOSHPQCFSA-N
MW401.53 g/mol
LogP2.37
Rot. Bonds4

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

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 2434368) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
PubChem CID2434368
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(2Z)-2-(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=C1\SCC(=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/b20-13-
InChIKeyKMUHEZAGSJPVFO-MOSHPQCFSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one (CID 2434368) is (2Z)-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 (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-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=C1\SCC(=O)N1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is KMUHEZAGSJPVFO-MOSHPQCFSA-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/b20-13-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one?
(2Z)-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 (2Z)-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 2434368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).