(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one

C17H21NO2S — CID 26029099

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)c1
InChIInChI=1S/C17H21NO2S/c1-12-6-5-7-13(8-12)10-18-15(20)11-21-16(18)9-14(19)17(2,3)4/h5-9H,10-11H2,1-4H3/b16-9-
InChIKeyGKCNRNWJMVSBQZ-SXGWCWSVSA-N
MW303.43 g/mol
LogP3.53
Rot. Bonds3

About (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 26029099) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID26029099
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)c1
InChIInChI=1S/C17H21NO2S/c1-12-6-5-7-13(8-12)10-18-15(20)11-21-16(18)9-14(19)17(2,3)4/h5-9H,10-11H2,1-4H3/b16-9-
InChIKeyGKCNRNWJMVSBQZ-SXGWCWSVSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 26567149
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
CID 7668349
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one
CID 7668353
(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
(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
2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
CID 4144090
N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7668021
4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 6532797
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695305
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one (CID 26029099) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one is Cc1cccc(CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)c1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is GKCNRNWJMVSBQZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-6-5-7-13(8-12)10-18-15(20)11-21-16(18)9-14(19)17(2,3)4/h5-9H,10-11H2,1-4H3/b16-9-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 303.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 26029099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).