N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

C21H17N3O3S2 — CID 5047146

IUPACN-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)NC3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H17N3O3S2/c1-11-7-8-14(12(2)9-11)22-16(25)10-24-15-6-4-3-5-13(15)17(20(24)27)18-19(26)23-21(28)29-18/h3-9H,10H2,1-2H3,(H,22,25)(H,23,26,28)
InChIKeyLVCRJSROAPHSDG-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.15
Rot. Bonds3

About N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide (PubChem CID 5047146) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
PubChem CID5047146
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)NC3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H17N3O3S2/c1-11-7-8-14(12(2)9-11)22-16(25)10-24-15-6-4-3-5-13(15)17(20(24)27)18-19(26)23-21(28)29-18/h3-9H,10H2,1-2H3,(H,22,25)(H,23,26,28)
InChIKeyLVCRJSROAPHSDG-UHFFFAOYSA-N
XLogP3.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide;methylsulfinylmethane
CID 163342519
3-[(5E)-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2060779
N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3853502
6-[5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3741883
N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3797810
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 3534888
2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3864558
11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 3757537
2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50741120
N-(3,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3803003
2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 6242801
N-(2-fluorophenyl)-2-[(3E)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 2060683

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide (CID 5047146) is N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)NC3=O)c3ccccc32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The InChIKey is LVCRJSROAPHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-11-7-8-14(12(2)9-11)22-16(25)10-24-15-6-4-3-5-13(15)17(20(24)27)18-19(26)23-21(28)29-18/h3-9H,10H2,1-2H3,(H,22,25)(H,23,26,28).
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is sourced from PubChem (CID 5047146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).