2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide

C20H15N3O3S3 — CID 71588368

IUPAC2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide
SMILESCc1ccc(C(=O)/C=C2/SC(=S)N(NC(=S)C(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H15N3O3S3/c1-12-7-9-13(10-8-12)15(24)11-16-19(26)23(20(28)29-16)22-18(27)17(25)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,25)(H,22,27)/b16-11+
InChIKeyLLKZOKLCOQRGFG-LFIBNONCSA-N
MW441.56 g/mol
LogP3.39
Rot. Bonds4

About 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide

2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide (PubChem CID 71588368) has the molecular formula C20H15N3O3S3 and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide
PubChem CID71588368
Molecular FormulaC20H15N3O3S3
Molecular Weight441.56 g/mol
Exact Mass441.03
IUPAC Name2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide
SMILESCc1ccc(C(=O)/C=C2/SC(=S)N(NC(=S)C(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H15N3O3S3/c1-12-7-9-13(10-8-12)15(24)11-16-19(26)23(20(28)29-16)22-18(27)17(25)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,25)(H,22,27)/b16-11+
InChIKeyLLKZOKLCOQRGFG-LFIBNONCSA-N
XLogP3.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 126212302
N-[5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3610540
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1358597
2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
CID 71452606
N-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200902
2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
CID 71588343
2-methyl-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3522345
3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 569929
N-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1420026
N-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2043114
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1359029

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide?
The IUPAC name of 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide (CID 71588368) is 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide.
What is the SMILES notation for 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide?
The canonical SMILES for 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide is Cc1ccc(C(=O)/C=C2/SC(=S)N(NC(=S)C(=O)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide?
The InChIKey is LLKZOKLCOQRGFG-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15N3O3S3/c1-12-7-9-13(10-8-12)15(24)11-16-19(26)23(20(28)29-16)22-18(27)17(25)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,25)(H,22,27)/b16-11+.
What are the key properties of 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide?
2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide has a molecular weight of 441.56 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-[2-(4-methylphenyl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-phenyl-2-sulfanylideneacetamide is sourced from PubChem (CID 71588368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).