3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C17H15N3O3S — CID 27408680

IUPAC3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N3O3S/c1-19-8-4-7-13(19)10-14-15(21)20(2)17(24-14)18-12-6-3-5-11(9-12)16(22)23/h3-10H,1-2H3,(H,22,23)/b14-10-,18-17+
InChIKeyWEZZNZPULQYFRG-JZWVJNRQSA-N
MW341.39 g/mol
LogP2.96
Rot. Bonds3

About 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27408680) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27408680
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N3O3S/c1-19-8-4-7-13(19)10-14-15(21)20(2)17(24-14)18-12-6-3-5-11(9-12)16(22)23/h3-10H,1-2H3,(H,22,23)/b14-10-,18-17+
InChIKeyWEZZNZPULQYFRG-JZWVJNRQSA-N
XLogP2.96
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
(5E)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842176
2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate
CID 54682490
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
3-[[5-[(2,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229013
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609
3-[[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126064458
3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126018665
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846233
(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 9485519

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27408680) is 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is WEZZNZPULQYFRG-JZWVJNRQSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-19-8-4-7-13(19)10-14-15(21)20(2)17(24-14)18-12-6-3-5-11(9-12)16(22)23/h3-10H,1-2H3,(H,22,23)/b14-10-,18-17+.
What are the key properties of 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27408680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).