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

C24H23N3O5S2 — CID 2060649

IUPACN-(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
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)N(C(C)C)C3=O)c3ccccc32)c(OC)c1
InChIInChI=1S/C24H23N3O5S2/c1-13(2)27-23(30)21(34-24(27)33)20-15-7-5-6-8-17(15)26(22(20)29)12-19(28)25-16-10-9-14(31-3)11-18(16)32-4/h5-11,13H,12H2,1-4H3,(H,25,28)/b21-20+
InChIKeyKLEFHKUBSBVQNT-QZQOTICOSA-N
MW497.60 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 2060649) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID2060649
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC NameN-(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
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)N(C(C)C)C3=O)c3ccccc32)c(OC)c1
InChIInChI=1S/C24H23N3O5S2/c1-13(2)27-23(30)21(34-24(27)33)20-15-7-5-6-8-17(15)26(22(20)29)12-19(28)25-16-10-9-14(31-3)11-18(16)32-4/h5-11,13H,12H2,1-4H3,(H,25,28)/b21-20+
InChIKeyKLEFHKUBSBVQNT-QZQOTICOSA-N
XLogP3.67
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3278284
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
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
N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 98146588
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
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
CID 3534888
ethyl 4-[[2-[(3Z)-3-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 27349575
2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3535432
N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3704438
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)N(C(C)C)C3=O)c3ccccc32)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is KLEFHKUBSBVQNT-QZQOTICOSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-13(2)27-23(30)21(34-24(27)33)20-15-7-5-6-8-17(15)26(22(20)29)12-19(28)25-16-10-9-14(31-3)11-18(16)32-4/h5-11,13H,12H2,1-4H3,(H,25,28)/b21-20+.
What are the key properties of 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?
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 has a molecular weight of 497.60 g/mol, XLogP of 3.67, 6 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-[(3E)-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is sourced from PubChem (CID 2060649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).