N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C22H18N2O4S — CID 164625756

IUPACN-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-12-28-18-10-8-16(9-11-18)13-19-21(26)24(22(27)29-19)15-20(25)23-14-17-6-4-3-5-7-17/h1,3-11,13H,12,14-15H2,(H,23,25)/b19-13-
InChIKeyAESXKTDMJGSPMP-UYRXBGFRSA-N
MW406.46 g/mol
LogP3.05
Rot. Bonds7

About N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 164625756) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID164625756
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-12-28-18-10-8-16(9-11-18)13-19-21(26)24(22(27)29-19)15-20(25)23-14-17-6-4-3-5-7-17/h1,3-11,13H,12,14-15H2,(H,23,25)/b19-13-
InChIKeyAESXKTDMJGSPMP-UYRXBGFRSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126227607
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158521584
(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2175533
3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904349
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126207618
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665536
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126164352

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 164625756) is N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1.
What is the InChIKey of N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is AESXKTDMJGSPMP-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-12-28-18-10-8-16(9-11-18)13-19-21(26)24(22(27)29-19)15-20(25)23-14-17-6-4-3-5-7-17/h1,3-11,13H,12,14-15H2,(H,23,25)/b19-13-.
What are the key properties of N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 406.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 164625756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).