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

C21H19NO4S — CID 21157240

IUPAC(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H19NO4S/c1-13-4-7-15(8-5-13)16(23)12-20-22-21(24)19(27-20)11-14-6-9-17(25-2)18(10-14)26-3/h4-12H,1-3H3,(H,22,24)/b19-11-,20-12+
InChIKeyVFAHSGFGAFUYPA-UHWBUFEVSA-N
MW381.45 g/mol
LogP2.25
Rot. Bonds5

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

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 21157240) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID21157240
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H19NO4S/c1-13-4-7-15(8-5-13)16(23)12-20-22-21(24)19(27-20)11-14-6-9-17(25-2)18(10-14)26-3/h4-12H,1-3H3,(H,22,24)/b19-11-,20-12+
InChIKeyVFAHSGFGAFUYPA-UHWBUFEVSA-N
XLogP2.25
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 21157240) is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is VFAHSGFGAFUYPA-UHWBUFEVSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-4-7-15(8-5-13)16(23)12-20-22-21(24)19(27-20)11-14-6-9-17(25-2)18(10-14)26-3/h4-12H,1-3H3,(H,22,24)/b19-11-,20-12+.
What are the key properties of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 381.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21157240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).