N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H19ClN2O5S — CID 126169626

IUPACN-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC
InChIInChI=1S/C21H19ClN2O5S/c1-3-29-17-10-13(4-9-16(17)28-2)11-18-20(26)24(21(27)30-18)12-19(25)23-15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,25)/b18-11+
InChIKeyQDBUHECKSKEDEE-WOJGMQOQSA-N
MW446.91 g/mol
LogP4.42
Rot. Bonds7

About N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126169626) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126169626
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC NameN-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC
InChIInChI=1S/C21H19ClN2O5S/c1-3-29-17-10-13(4-9-16(17)28-2)11-18-20(26)24(21(27)30-18)12-19(25)23-15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,25)/b18-11+
InChIKeyQDBUHECKSKEDEE-WOJGMQOQSA-N
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126359658
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126231864
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173802
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126159960
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4566180
2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126170577
ethyl 2-[5-[(Z)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126280690
2-[(5E)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 18772857
2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126165185
2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126176629
2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175128

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126169626) is N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QDBUHECKSKEDEE-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-3-29-17-10-13(4-9-16(17)28-2)11-18-20(26)24(21(27)30-18)12-19(25)23-15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,25)/b18-11+.
What are the key properties of N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 446.91 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126169626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).