N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide

C21H17ClN2O3S — CID 126358040

IUPACN-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-14-10-11-16(22)12-17(14)23-19(25)13-24-20(26)18(28-21(24)27)9-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,25)/b8-5+,18-9+
InChIKeyCGEHYKBYFJPPEF-HYZSBJHASA-N
MW412.90 g/mol
LogP4.88
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126358040) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126358040
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-14-10-11-16(22)12-17(14)23-19(25)13-24-20(26)18(28-21(24)27)9-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,25)/b8-5+,18-9+
InChIKeyCGEHYKBYFJPPEF-HYZSBJHASA-N
XLogP4.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162672
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531517
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365566
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 92950148
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126274947
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,2,4-triazol-4-yl)acetamide
CID 1383559
4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 4975614
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281418

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126358040) is N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is CGEHYKBYFJPPEF-HYZSBJHASA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-14-10-11-16(22)12-17(14)23-19(25)13-24-20(26)18(28-21(24)27)9-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,25)/b8-5+,18-9+.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 412.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126358040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).