2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide

C22H28N2O4S — CID 8716238

IUPAC2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)/c(=C\c2cccc(OC)c2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C22H28N2O4S/c1-6-10-23-19(26)14-24-20(13-18(25)22(2,3)4)29-17(21(24)27)12-15-8-7-9-16(11-15)28-5/h7-9,11-13H,6,10,14H2,1-5H3,(H,23,26)/b17-12+,20-13-
InChIKeyAFVMPRLVIDDBMF-CKDUKDRZSA-N
MW416.54 g/mol
LogP1.67
Rot. Bonds7

About 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide

2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide (PubChem CID 8716238) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
PubChem CID8716238
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)/c(=C\c2cccc(OC)c2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C22H28N2O4S/c1-6-10-23-19(26)14-24-20(13-18(25)22(2,3)4)29-17(21(24)27)12-15-8-7-9-16(11-15)28-5/h7-9,11-13H,6,10,14H2,1-5H3,(H,23,26)/b17-12+,20-13-
InChIKeyAFVMPRLVIDDBMF-CKDUKDRZSA-N
XLogP1.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2519918
2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2519917
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2496338
(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 98449361
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide
CID 8716215
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8716233
2-[(2E,5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 98391305
2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
CID 4876097
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 8716152
2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 4317176
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 5104398
2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide
CID 84583195

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The IUPAC name of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide (CID 8716238) is 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)/c(=C\c2cccc(OC)c2)s/c1=C\C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
The InChIKey is AFVMPRLVIDDBMF-CKDUKDRZSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-6-10-23-19(26)14-24-20(13-18(25)22(2,3)4)29-17(21(24)27)12-15-8-7-9-16(11-15)28-5/h7-9,11-13H,6,10,14H2,1-5H3,(H,23,26)/b17-12+,20-13-.
What are the key properties of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide?
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide has a molecular weight of 416.54 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide is sourced from PubChem (CID 8716238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).