N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H20ClN3O5S — CID 126371589

IUPACN-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC#N
InChIInChI=1S/C23H20ClN3O5S/c1-3-31-19-10-15(5-7-18(19)32-9-8-25)11-20-22(29)27(23(30)33-20)13-21(28)26-17-12-16(24)6-4-14(17)2/h4-7,10-12H,3,9,13H2,1-2H3,(H,26,28)/b20-11-
InChIKeyXPLZVKZJBKHHSU-JAIQZWGSSA-N
MW485.95 g/mol
LogP4.62
Rot. Bonds8

About N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126371589) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126371589
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC#N
InChIInChI=1S/C23H20ClN3O5S/c1-3-31-19-10-15(5-7-18(19)32-9-8-25)11-20-22(29)27(23(30)33-20)13-21(28)26-17-12-16(24)6-4-14(17)2/h4-7,10-12H,3,9,13H2,1-2H3,(H,26,28)/b20-11-
InChIKeyXPLZVKZJBKHHSU-JAIQZWGSSA-N
XLogP4.62
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
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-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 126156519
ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160431
2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126281160
2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 126268397
2-[(5Z)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126352271
methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126280891
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281418
2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 4544603
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-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260636
2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 5097355
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126371589) is N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC#N.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XPLZVKZJBKHHSU-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-3-31-19-10-15(5-7-18(19)32-9-8-25)11-20-22(29)27(23(30)33-20)13-21(28)26-17-12-16(24)6-4-14(17)2/h4-7,10-12H,3,9,13H2,1-2H3,(H,26,28)/b20-11-.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 485.95 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126371589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).