N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C22H21ClN2O6S — CID 18772669

IUPACN-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(OC)c1
InChIInChI=1S/C22H21ClN2O6S/c1-12-5-6-13(7-16(12)23)24-20(26)11-25-21(27)19(32-22(25)28)10-15-17(30-3)8-14(29-2)9-18(15)31-4/h5-10H,11H2,1-4H3,(H,24,26)/b19-10+
InChIKeyNIENQGCXQPUWSK-VXLYETTFSA-N
MW476.94 g/mol
LogP4.35
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 18772669) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID18772669
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(OC)c1
InChIInChI=1S/C22H21ClN2O6S/c1-12-5-6-13(7-16(12)23)24-20(26)11-25-21(27)19(32-22(25)28)10-15-17(30-3)8-14(29-2)9-18(15)31-4/h5-10H,11H2,1-4H3,(H,24,26)/b19-10+
InChIKeyNIENQGCXQPUWSK-VXLYETTFSA-N
XLogP4.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.35
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-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126187175
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553338
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126233469
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3892748
[4-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126187309
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184658
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126186890
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126177530
2-[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2280131
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280749
ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126190762

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 18772669) is N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(OC)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NIENQGCXQPUWSK-VXLYETTFSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-12-5-6-13(7-16(12)23)24-20(26)11-25-21(27)19(32-22(25)28)10-15-17(30-3)8-14(29-2)9-18(15)31-4/h5-10H,11H2,1-4H3,(H,24,26)/b19-10+.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 476.94 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 18772669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).