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

C22H21NO6S — CID 6213444

IUPAC(2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=c2\s/c(=C\C(=O)c3cc(OC)cc(OC)c3)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C22H21NO6S/c1-26-15-5-13(6-16(10-15)27-2)7-20-22(25)23-21(30-20)12-19(24)14-8-17(28-3)11-18(9-14)29-4/h5-12H,1-4H3,(H,23,25)/b20-7-,21-12-
InChIKeyDEWNGKDKHAGTCF-KLQRDRRPSA-N
MW427.48 g/mol
LogP1.96
Rot. Bonds7

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

(2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 6213444) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID6213444
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=c2\s/c(=C\C(=O)c3cc(OC)cc(OC)c3)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C22H21NO6S/c1-26-15-5-13(6-16(10-15)27-2)7-20-22(25)23-21(30-20)12-19(24)14-8-17(28-3)11-18(9-14)29-4/h5-12H,1-4H3,(H,23,25)/b20-7-,21-12-
InChIKeyDEWNGKDKHAGTCF-KLQRDRRPSA-N
XLogP1.96
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 6213444) is (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is COc1cc(/C=c2\s/c(=C\C(=O)c3cc(OC)cc(OC)c3)[nH]c2=O)cc(OC)c1.
What is the InChIKey of (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is DEWNGKDKHAGTCF-KLQRDRRPSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-26-15-5-13(6-16(10-15)27-2)7-20-22(25)23-21(30-20)12-19(24)14-8-17(28-3)11-18(9-14)29-4/h5-12H,1-4H3,(H,23,25)/b20-7-,21-12-.
What are the key properties of (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 427.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(3,5-dimethoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6213444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).