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

C24H21N3O5S2 — CID 3278284

IUPACN-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
SMILESC=CCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S
InChIInChI=1S/C24H21N3O5S2/c1-4-11-26-23(30)21(34-24(26)33)20-15-7-5-6-8-17(15)27(22(20)29)13-19(28)25-16-10-9-14(31-2)12-18(16)32-3/h4-10,12H,1,11,13H2,2-3H3,(H,25,28)
InChIKeyALIGOYVFJCTYDH-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.45
Rot. Bonds7

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

N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide (PubChem CID 3278284) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
PubChem CID3278284
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
SMILESC=CCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S
InChIInChI=1S/C24H21N3O5S2/c1-4-11-26-23(30)21(34-24(26)33)20-15-7-5-6-8-17(15)27(22(20)29)13-19(28)25-16-10-9-14(31-2)12-18(16)32-3/h4-10,12H,1,11,13H2,2-3H3,(H,25,28)
InChIKeyALIGOYVFJCTYDH-UHFFFAOYSA-N
XLogP3.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 3766796
N-(2,4-dimethoxyphenyl)-2-[(3E)-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 2060649
N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3670848
3-(2,5-dimethoxyphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214770
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-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3741759
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 3534888
methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168276
methyl 2-[3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 23791301
2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
CID 6241334
2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3666167
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide (CID 3278284) is N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is C=CCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The InChIKey is ALIGOYVFJCTYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-4-11-26-23(30)21(34-24(26)33)20-15-7-5-6-8-17(15)27(22(20)29)13-19(28)25-16-10-9-14(31-2)12-18(16)32-3/h4-10,12H,1,11,13H2,2-3H3,(H,25,28).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is sourced from PubChem (CID 3278284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).