2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide

C25H25N3O3S2 — CID 23917741

IUPAC2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
SMILESCCCCN1C(=O)/C(=C2\C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S
InChIInChI=1S/C25H25N3O3S2/c1-2-3-15-27-24(31)22(33-25(27)32)21-18-11-7-8-12-19(18)28(23(21)30)16-20(29)26-14-13-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3,(H,26,29)/b22-21+
InChIKeyDRHQFSVYYDUKNG-QURGRASLSA-N
MW479.63 g/mol
LogP3.76
Rot. Bonds8

About 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide

2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 23917741) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID23917741
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
SMILESCCCCN1C(=O)/C(=C2\C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S
InChIInChI=1S/C25H25N3O3S2/c1-2-3-15-27-24(31)22(33-25(27)32)21-18-11-7-8-12-19(18)28(23(21)30)16-20(29)26-14-13-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3,(H,26,29)/b22-21+
InChIKeyDRHQFSVYYDUKNG-QURGRASLSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.76
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-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide (CID 23917741) is 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide is CCCCN1C(=O)/C(=C2\C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S.
What is the InChIKey of 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is DRHQFSVYYDUKNG-QURGRASLSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-2-3-15-27-24(31)22(33-25(27)32)21-18-11-7-8-12-19(18)28(23(21)30)16-20(29)26-14-13-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3,(H,26,29)/b22-21+.
What are the key properties of 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?
2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 23917741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).