2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C21H25N3O3S2 — CID 4993793

IUPAC2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESCCCCC(CC)CN1C(=O)C(=C2C(=O)N(CC(N)=O)c3ccccc32)SC1=S
InChIInChI=1S/C21H25N3O3S2/c1-3-5-8-13(4-2)11-24-20(27)18(29-21(24)28)17-14-9-6-7-10-15(14)23(19(17)26)12-16(22)25/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H2,22,25)
InChIKeyOOORDJPTGHAKOE-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.31
Rot. Bonds8

About 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 4993793) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
PubChem CID4993793
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
SMILESCCCCC(CC)CN1C(=O)C(=C2C(=O)N(CC(N)=O)c3ccccc32)SC1=S
InChIInChI=1S/C21H25N3O3S2/c1-3-5-8-13(4-2)11-24-20(27)18(29-21(24)28)17-14-9-6-7-10-15(14)23(19(17)26)12-16(22)25/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H2,22,25)
InChIKeyOOORDJPTGHAKOE-UHFFFAOYSA-N
XLogP3.31
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The IUPAC name of 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 4993793) is 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The canonical SMILES for 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is CCCCC(CC)CN1C(=O)C(=C2C(=O)N(CC(N)=O)c3ccccc32)SC1=S.
What is the InChIKey of 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
The InChIKey is OOORDJPTGHAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-5-8-13(4-2)11-24-20(27)18(29-21(24)28)17-14-9-6-7-10-15(14)23(19(17)26)12-16(22)25/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H2,22,25).
What are the key properties of 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?
2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 4993793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).