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

C18H21NO2S — CID 2700343

IUPAC(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C18H21NO2S/c1-5-12-6-8-13(9-7-12)10-14-17(21)19-16(22-14)11-15(20)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21)/b14-10-,16-11+
InChIKeyXACCTLUDPKUWHC-DGIOSINNSA-N
MW315.44 g/mol
LogP2.22
Rot. Bonds3

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

(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2700343) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID2700343
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C18H21NO2S/c1-5-12-6-8-13(9-7-12)10-14-17(21)19-16(22-14)11-15(20)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21)/b14-10-,16-11+
InChIKeyXACCTLUDPKUWHC-DGIOSINNSA-N
XLogP2.22
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.22
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-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2700343) is (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1.
What is the InChIKey of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XACCTLUDPKUWHC-DGIOSINNSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-5-12-6-8-13(9-7-12)10-14-17(21)19-16(22-14)11-15(20)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21)/b14-10-,16-11+.
What are the key properties of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.22, 3 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-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2700343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).