N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide

C15H10N2O2S3 — CID 29402287

IUPACN-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2ccsc2)SC1=S)c1ccccc1
InChIInChI=1S/C15H10N2O2S3/c18-13(11-4-2-1-3-5-11)16-17-14(19)12(22-15(17)20)8-10-6-7-21-9-10/h1-9H,(H,16,18)/b12-8+
InChIKeyCUBBRWMXUSIIGN-XYOKQWHBSA-N
MW346.46 g/mol
LogP3.29
Rot. Bonds3

About N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide

N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide (PubChem CID 29402287) has the molecular formula C15H10N2O2S3 and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
PubChem CID29402287
Molecular FormulaC15H10N2O2S3
Molecular Weight346.46 g/mol
Exact Mass345.99
IUPAC NameN-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2ccsc2)SC1=S)c1ccccc1
InChIInChI=1S/C15H10N2O2S3/c18-13(11-4-2-1-3-5-11)16-17-14(19)12(22-15(17)20)8-10-6-7-21-9-10/h1-9H,(H,16,18)/b12-8+
InChIKeyCUBBRWMXUSIIGN-XYOKQWHBSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.29
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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Related Compounds

N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4229633
4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6206379
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide
CID 2788639
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
N-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6162129
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 6236535
2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 27415542
N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200115
methyl 2-[4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126183477
2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861882

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide (CID 29402287) is N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2ccsc2)SC1=S)c1ccccc1.
What is the InChIKey of N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is CUBBRWMXUSIIGN-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H10N2O2S3/c18-13(11-4-2-1-3-5-11)16-17-14(19)12(22-15(17)20)8-10-6-7-21-9-10/h1-9H,(H,16,18)/b12-8+.
What are the key properties of N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide?
N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 346.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 29402287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).