4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid

C24H18N2O3S2 — CID 157216341

IUPAC4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid
SMILESCc1ccc(CN2C(=O)/C(=C/c3cccc(-c4ccc(C(=O)O)cc4)n3)SC2=S)cc1
InChIInChI=1S/C24H18N2O3S2/c1-15-5-7-16(8-6-15)14-26-22(27)21(31-24(26)30)13-19-3-2-4-20(25-19)17-9-11-18(12-10-17)23(28)29/h2-13H,14H2,1H3,(H,28,29)/b21-13-
InChIKeyOACTXUKRLOHCCG-BKUYFWCQSA-N
MW446.55 g/mol
LogP5.16
Rot. Bonds5

About 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid

4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid (PubChem CID 157216341) has the molecular formula C24H18N2O3S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid
PubChem CID157216341
Molecular FormulaC24H18N2O3S2
Molecular Weight446.55 g/mol
Exact Mass446.08
IUPAC Name4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid
SMILESCc1ccc(CN2C(=O)/C(=C/c3cccc(-c4ccc(C(=O)O)cc4)n3)SC2=S)cc1
InChIInChI=1S/C24H18N2O3S2/c1-15-5-7-16(8-6-15)14-26-22(27)21(31-24(26)30)13-19-3-2-4-20(25-19)17-9-11-18(12-10-17)23(28)29/h2-13H,14H2,1H3,(H,28,29)/b21-13-
InChIKeyOACTXUKRLOHCCG-BKUYFWCQSA-N
XLogP5.16
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.16
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

4-[2-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-pyridinyl]benzoic acid
CID 158014529
4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187285
6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644404
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
2-hydroxy-4-[[2-[5-[[6-(4-hydroxy-3,5-dimethylphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 136651939
6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642512
4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187634
3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926186
6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 136654306
4-[(Z)-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 174283042
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 162610680

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid (CID 157216341) is 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid is Cc1ccc(CN2C(=O)/C(=C/c3cccc(-c4ccc(C(=O)O)cc4)n3)SC2=S)cc1.
What is the InChIKey of 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is OACTXUKRLOHCCG-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H18N2O3S2/c1-15-5-7-16(8-6-15)14-26-22(27)21(31-24(26)30)13-19-3-2-4-20(25-19)17-9-11-18(12-10-17)23(28)29/h2-13H,14H2,1H3,(H,28,29)/b21-13-.
What are the key properties of 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid?
4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 157216341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).