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

C19H23NO3S — CID 98449361

IUPAC(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(C)c2=O)c1
InChIInChI=1S/C19H23NO3S/c1-6-23-14-9-7-8-13(10-14)11-15-18(22)20(5)17(24-15)12-16(21)19(2,3)4/h7-12H,6H2,1-5H3/b15-11-,17-12+
InChIKeyMYLXIFFLDWBBQG-AJGWWKNYSA-N
MW345.46 g/mol
LogP2.07
Rot. Bonds4

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

(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 98449361) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID98449361
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(C)c2=O)c1
InChIInChI=1S/C19H23NO3S/c1-6-23-14-9-7-8-13(10-14)11-15-18(22)20(5)17(24-15)12-16(21)19(2,3)4/h7-12H,6H2,1-5H3/b15-11-,17-12+
InChIKeyMYLXIFFLDWBBQG-AJGWWKNYSA-N
XLogP2.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 98449361) is (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is CCOc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(C)c2=O)c1.
What is the InChIKey of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is MYLXIFFLDWBBQG-AJGWWKNYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-6-23-14-9-7-8-13(10-14)11-15-18(22)20(5)17(24-15)12-16(21)19(2,3)4/h7-12H,6H2,1-5H3/b15-11-,17-12+.
What are the key properties of (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 345.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 98449361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).