(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one

C17H19NO2S — CID 2700341

IUPAC(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)c1
InChIInChI=1S/C17H19NO2S/c1-11-6-5-7-12(8-11)9-13-16(20)18-15(21-13)10-14(19)17(2,3)4/h5-10H,1-4H3,(H,18,20)/b13-9-,15-10+
InChIKeyYCOUMGBLPYNIFQ-AYMWWVTDSA-N
MW301.41 g/mol
LogP1.97
Rot. Bonds2

About (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2700341) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID2700341
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)c1
InChIInChI=1S/C17H19NO2S/c1-11-6-5-7-12(8-11)9-13-16(20)18-15(21-13)10-14(19)17(2,3)4/h5-10H,1-4H3,(H,18,20)/b13-9-,15-10+
InChIKeyYCOUMGBLPYNIFQ-AYMWWVTDSA-N
XLogP1.97
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2700341) is (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)c1.
What is the InChIKey of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YCOUMGBLPYNIFQ-AYMWWVTDSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-6-5-7-12(8-11)9-13-16(20)18-15(21-13)10-14(19)17(2,3)4/h5-10H,1-4H3,(H,18,20)/b13-9-,15-10+.
What are the key properties of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 301.41 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2700341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).