2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

C20H16ClN3O5S — CID 126364648

IUPAC2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)c1C
InChIInChI=1S/C20H16ClN3O5S/c1-11-4-3-5-16(12(11)2)22-18(25)10-23-19(26)17(30-20(23)27)9-13-8-14(24(28)29)6-7-15(13)21/h3-9H,10H2,1-2H3,(H,22,25)/b17-9-
InChIKeyNBJZTSPKFKJJSO-MFOYZWKCSA-N
MW445.88 g/mol
LogP4.54
Rot. Bonds5

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

2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126364648) has the molecular formula C20H16ClN3O5S and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID126364648
Molecular FormulaC20H16ClN3O5S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC Name2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)c1C
InChIInChI=1S/C20H16ClN3O5S/c1-11-4-3-5-16(12(11)2)22-18(25)10-23-19(26)17(30-20(23)27)9-13-8-14(24(28)29)6-7-15(13)21/h3-9H,10H2,1-2H3,(H,22,25)/b17-9-
InChIKeyNBJZTSPKFKJJSO-MFOYZWKCSA-N
XLogP4.54
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126278023
N-(2-chlorophenyl)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260250
2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126363196
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 18808544
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279966
N-(2-chlorophenyl)-2-[(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126239729
N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27425085
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)acetamide
CID 18808529
propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126157747
2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126176809
N-(2-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126238809
2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126365542

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126364648) is 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)c1C.
What is the InChIKey of 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is NBJZTSPKFKJJSO-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H16ClN3O5S/c1-11-4-3-5-16(12(11)2)22-18(25)10-23-19(26)17(30-20(23)27)9-13-8-14(24(28)29)6-7-15(13)21/h3-9H,10H2,1-2H3,(H,22,25)/b17-9-.
What are the key properties of 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 445.88 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126364648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).