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

C18H10NO5S2- — CID 54703854

IUPAC2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESO=Cc1ccc(/C=C2\SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C18H11NO5S2/c20-9-11-3-1-10(2-4-11)7-15-16(22)19(18(25)26-15)12-5-6-14(21)13(8-12)17(23)24/h1-9,21H,(H,23,24)/p-1/b15-7-
InChIKeyIQRQAXXITUHSSQ-CHHVJCJISA-M
MW384.41 g/mol
LogP2.68
Rot. Bonds4

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

2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (PubChem CID 54703854) has the molecular formula C18H10NO5S2- and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
PubChem CID54703854
Molecular FormulaC18H10NO5S2-
Molecular Weight384.41 g/mol
Exact Mass384.00
IUPAC Name2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESO=Cc1ccc(/C=C2\SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C18H11NO5S2/c20-9-11-3-1-10(2-4-11)7-15-16(22)19(18(25)26-15)12-5-6-14(21)13(8-12)17(23)24/h1-9,21H,(H,23,24)/p-1/b15-7-
InChIKeyIQRQAXXITUHSSQ-CHHVJCJISA-M
XLogP2.68
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703834
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
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763244
4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
4-[[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763241
5-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoic acid
CID 6531895

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The IUPAC name of 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (CID 54703854) is 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The canonical SMILES for 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is O=Cc1ccc(/C=C2\SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The InChIKey is IQRQAXXITUHSSQ-CHHVJCJISA-M. The full InChI is InChI=1S/C18H11NO5S2/c20-9-11-3-1-10(2-4-11)7-15-16(22)19(18(25)26-15)12-5-6-14(21)13(8-12)17(23)24/h1-9,21H,(H,23,24)/p-1/b15-7-.
What are the key properties of 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate has a molecular weight of 384.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is sourced from PubChem (CID 54703854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).