3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C18H12ClNO4S — CID 1235875

IUPAC3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1
InChIInChI=1S/C18H12ClNO4S/c19-14-7-2-1-5-12(14)9-15-16(21)20(18(24)25-15)10-11-4-3-6-13(8-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-
InChIKeyCKSRWJHOGMDXJT-DHDCSXOGSA-N
MW373.82 g/mol
LogP4.27
Rot. Bonds4

About 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 1235875) has the molecular formula C18H12ClNO4S and a molecular weight of 373.82 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID1235875
Molecular FormulaC18H12ClNO4S
Molecular Weight373.82 g/mol
Exact Mass373.02
IUPAC Name3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1
InChIInChI=1S/C18H12ClNO4S/c19-14-7-2-1-5-12(14)9-15-16(21)20(18(24)25-15)10-11-4-3-6-13(8-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-
InChIKeyCKSRWJHOGMDXJT-DHDCSXOGSA-N
XLogP4.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3330725
4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide
CID 18871367
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23125331
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663635
2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4688828
3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
CID 4233302
4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 123677295
3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 3398817
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846437
(5E)-3-benzyl-5-[(2-chlorophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290213
(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2277127
(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125373

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 1235875) is 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is CKSRWJHOGMDXJT-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12ClNO4S/c19-14-7-2-1-5-12(14)9-15-16(21)20(18(24)25-15)10-11-4-3-6-13(8-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-.
What are the key properties of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 373.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 1235875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).