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

C21H19ClN2O6S — CID 4566180

IUPACN-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C21H19ClN2O6S/c1-3-30-17-8-12(4-6-15(17)25)9-18-20(27)24(21(28)31-18)11-19(26)23-13-5-7-16(29-2)14(22)10-13/h4-10,25H,3,11H2,1-2H3,(H,23,26)
InChIKeyAOTOMGVNCOSRQL-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.13
Rot. Bonds7

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

N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4566180) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4566180
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C21H19ClN2O6S/c1-3-30-17-8-12(4-6-15(17)25)9-18-20(27)24(21(28)31-18)11-19(26)23-13-5-7-16(29-2)14(22)10-13/h4-10,25H,3,11H2,1-2H3,(H,23,26)
InChIKeyAOTOMGVNCOSRQL-UHFFFAOYSA-N
XLogP4.13
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126358856
N-(3,4-dimethylphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4301975
2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126231864
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
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221102
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281949
2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126277722
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280749
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126223471

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4566180) is N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1O.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is AOTOMGVNCOSRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-3-30-17-8-12(4-6-15(17)25)9-18-20(27)24(21(28)31-18)11-19(26)23-13-5-7-16(29-2)14(22)10-13/h4-10,25H,3,11H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 462.91 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4566180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).