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

C15H11N3O2S2 — CID 18841116

IUPAC2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESNC(=O)c1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)SC1=S
InChIInChI=1S/C15H11N3O2S2/c16-13(19)10-5-1-2-6-11(10)18-14(20)12(22-15(18)21)8-9-4-3-7-17-9/h1-8,17H,(H2,16,19)/b12-8+
InChIKeyZSKOCZGFZBDRNL-XYOKQWHBSA-N
MW329.41 g/mol
LogP2.52
Rot. Bonds3

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

2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 18841116) has the molecular formula C15H11N3O2S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID18841116
Molecular FormulaC15H11N3O2S2
Molecular Weight329.41 g/mol
Exact Mass329.03
IUPAC Name2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESNC(=O)c1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)SC1=S
InChIInChI=1S/C15H11N3O2S2/c16-13(19)10-5-1-2-6-11(10)18-14(20)12(22-15(18)21)8-9-4-3-7-17-9/h1-8,17H,(H2,16,19)/b12-8+
InChIKeyZSKOCZGFZBDRNL-XYOKQWHBSA-N
XLogP2.52
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18841072
(5Z)-3-naphthalen-1-yl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332786
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18841127
2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839166
2-[4-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 27408511
(2R)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7657162
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 122713846
(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348519
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841223
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 7657165
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7657196

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 18841116) is 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is NC(=O)c1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)SC1=S.
What is the InChIKey of 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ZSKOCZGFZBDRNL-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11N3O2S2/c16-13(19)10-5-1-2-6-11(10)18-14(20)12(22-15(18)21)8-9-4-3-7-17-9/h1-8,17H,(H2,16,19)/b12-8+.
What are the key properties of 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 329.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 18841116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).