3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide

C28H28N4O6S4 — CID 6201296

IUPAC3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccccc3OCC)C2=O)SC1=S
InChIInChI=1S/C28H28N4O6S4/c1-3-37-19-11-7-5-9-17(19)29-21(33)13-15-31-25(35)23(41-27(31)39)24-26(36)32(28(40)42-24)16-14-22(34)30-18-10-6-8-12-20(18)38-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,29,33)(H,30,34)/b24-23+
InChIKeySKTFUELAZIHBHO-WCWDXBQESA-N
MW644.82 g/mol
LogP4.77
Rot. Bonds12

About 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide

3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 6201296) has the molecular formula C28H28N4O6S4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide
PubChem CID6201296
Molecular FormulaC28H28N4O6S4
Molecular Weight644.82 g/mol
Exact Mass644.09
IUPAC Name3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccccc3OCC)C2=O)SC1=S
InChIInChI=1S/C28H28N4O6S4/c1-3-37-19-11-7-5-9-17(19)29-21(33)13-15-31-25(35)23(41-27(31)39)24-26(36)32(28(40)42-24)16-14-22(34)30-18-10-6-8-12-20(18)38-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,29,33)(H,30,34)/b24-23+
InChIKeySKTFUELAZIHBHO-WCWDXBQESA-N
XLogP4.77
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
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CID 174193763
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6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide (CID 6201296) is 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccccc3OCC)C2=O)SC1=S.
What is the InChIKey of 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is SKTFUELAZIHBHO-WCWDXBQESA-N. The full InChI is InChI=1S/C28H28N4O6S4/c1-3-37-19-11-7-5-9-17(19)29-21(33)13-15-31-25(35)23(41-27(31)39)24-26(36)32(28(40)42-24)16-14-22(34)30-18-10-6-8-12-20(18)38-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,29,33)(H,30,34)/b24-23+.
What are the key properties of 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 644.82 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[3-[3-(2-ethoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 6201296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).