(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one

C18H19N3O3S — CID 7668353

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H19N3O3S/c1-18(2,3)13(22)9-16-21(15(23)11-25-16)10-14-19-17(20-24-14)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3/b16-9-
InChIKeyFUMTZTJYNYTSLW-SXGWCWSVSA-N
MW357.44 g/mol
LogP3.27
Rot. Bonds4

About (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one (PubChem CID 7668353) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one
PubChem CID7668353
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H19N3O3S/c1-18(2,3)13(22)9-16-21(15(23)11-25-16)10-14-19-17(20-24-14)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3/b16-9-
InChIKeyFUMTZTJYNYTSLW-SXGWCWSVSA-N
XLogP3.27
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9353888
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one
CID 7668371
methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
CID 47077577
ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353980
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64618321
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9209344
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7668021
N-benzyl-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143586

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one (CID 7668353) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccccc2)no1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is FUMTZTJYNYTSLW-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-18(2,3)13(22)9-16-21(15(23)11-25-16)10-14-19-17(20-24-14)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3/b16-9-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 357.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7668353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).