ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H22N4O3S2 — CID 155569203

IUPACethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)nc1C
InChIInChI=1S/C26H22N4O3S2/c1-3-33-24(32)22-16(2)27-25(35-22)29-26-28-23(31)21(34-26)13-18-15-30(14-17-9-5-4-6-10-17)20-12-8-7-11-19(18)20/h4-13,15H,3,14H2,1-2H3,(H,27,28,29,31)/b21-13-
InChIKeyILLSDPMMZNHVIL-BKUYFWCQSA-N
MW502.62 g/mol
LogP5.52
Rot. Bonds6

About ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155569203) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155569203
Molecular FormulaC26H22N4O3S2
Molecular Weight502.62 g/mol
Exact Mass502.11
IUPAC Nameethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)nc1C
InChIInChI=1S/C26H22N4O3S2/c1-3-33-24(32)22-16(2)27-25(35-22)29-26-28-23(31)21(34-26)13-18-15-30(14-17-9-5-4-6-10-17)20-12-8-7-11-19(18)20/h4-13,15H,3,14H2,1-2H3,(H,27,28,29,31)/b21-13-
InChIKeyILLSDPMMZNHVIL-BKUYFWCQSA-N
XLogP5.52
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 155569203) is ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)nc1C.
What is the InChIKey of ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ILLSDPMMZNHVIL-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c1-3-33-24(32)22-16(2)27-25(35-22)29-26-28-23(31)21(34-26)13-18-15-30(14-17-9-5-4-6-10-17)20-12-8-7-11-19(18)20/h4-13,15H,3,14H2,1-2H3,(H,27,28,29,31)/b21-13-.
What are the key properties of ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155569203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).