2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate

C16H11N2O4S2- — CID 54703834

IUPAC2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESCn1ccc(/C=C2/SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C16H12N2O4S2/c1-17-5-4-9(8-17)6-13-14(20)18(16(23)24-13)10-2-3-12(19)11(7-10)15(21)22/h2-8,19H,1H3,(H,21,22)/p-1/b13-6+
InChIKeyQYFIWEUXDPDWOR-AWNIVKPZSA-M
MW359.41 g/mol
LogP2.20
Rot. Bonds3

About 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate

2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (PubChem CID 54703834) has the molecular formula C16H11N2O4S2- and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
PubChem CID54703834
Molecular FormulaC16H11N2O4S2-
Molecular Weight359.41 g/mol
Exact Mass359.02
IUPAC Name2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESCn1ccc(/C=C2/SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C16H12N2O4S2/c1-17-5-4-9(8-17)6-13-14(20)18(16(23)24-13)10-2-3-12(19)11(7-10)15(21)22/h2-8,19H,1H3,(H,21,22)/p-1/b13-6+
InChIKeyQYFIWEUXDPDWOR-AWNIVKPZSA-M
XLogP2.20
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703854
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54704951
2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54705517
2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54686952
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
4-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
CID 54725482
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
3-[(E)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54725420
3-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54704932
5-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoic acid
CID 6531895
5-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6225665
(2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7656641

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The IUPAC name of 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (CID 54703834) is 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The canonical SMILES for 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is Cn1ccc(/C=C2/SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)c1.
What is the InChIKey of 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The InChIKey is QYFIWEUXDPDWOR-AWNIVKPZSA-M. The full InChI is InChI=1S/C16H12N2O4S2/c1-17-5-4-9(8-17)6-13-14(20)18(16(23)24-13)10-2-3-12(19)11(7-10)15(21)22/h2-8,19H,1H3,(H,21,22)/p-1/b13-6+.
What are the key properties of 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate has a molecular weight of 359.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is sourced from PubChem (CID 54703834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).