2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide

C20H17N3O6S — CID 18847890

IUPAC2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CC2SC(=O)N(CC(=O)c3ccccc3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6S/c1-12-7-8-14(15(9-12)23(28)29)21-18(25)10-17-19(26)22(20(27)30-17)11-16(24)13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,21,25)
InChIKeyYZLLVDURPZNPJL-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.18
Rot. Bonds7

About 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide

2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 18847890) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID18847890
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Name2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CC2SC(=O)N(CC(=O)c3ccccc3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6S/c1-12-7-8-14(15(9-12)23(28)29)21-18(25)10-17-19(26)22(20(27)30-17)11-16(24)13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,21,25)
InChIKeyYZLLVDURPZNPJL-UHFFFAOYSA-N
XLogP3.18
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 7358070
2-[(5R)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
CID 7358041
2-[(5S)-2,4-dioxo-5-phenacyl-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2146125
methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41473900
N-(4-methyl-2-nitrophenyl)-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 17438036
(3R,6R)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858446
(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 7858451
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
2-[5-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 23762747
2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 45143247
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide (CID 18847890) is 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CC2SC(=O)N(CC(=O)c3ccccc3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is YZLLVDURPZNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-12-7-8-14(15(9-12)23(28)29)21-18(25)10-17-19(26)22(20(27)30-17)11-16(24)13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,21,25).
What are the key properties of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide?
2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 427.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 18847890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).