4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H14Cl2N2O4S — CID 4193712

IUPAC4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC#CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4S/c1-3-8-29-18-15(22)9-12(10-16(18)23)11-17-19(26)25(2)21(30-17)24-14-6-4-13(5-7-14)20(27)28/h1,4-7,9-11H,8H2,2H3,(H,27,28)/b17-11?,24-21+
InChIKeyBJJVDKNJTZUHNA-VQVPPQOTSA-N
MW461.33 g/mol
LogP4.94
Rot. Bonds5

About 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4193712) has the molecular formula C21H14Cl2N2O4S and a molecular weight of 461.33 g/mol. Its IUPAC name is 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID4193712
Molecular FormulaC21H14Cl2N2O4S
Molecular Weight461.33 g/mol
Exact Mass460.01
IUPAC Name4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC#CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4S/c1-3-8-29-18-15(22)9-12(10-16(18)23)11-17-19(26)25(2)21(30-17)24-14-6-4-13(5-7-14)20(27)28/h1,4-7,9-11H,8H2,2H3,(H,27,28)/b17-11?,24-21+
InChIKeyBJJVDKNJTZUHNA-VQVPPQOTSA-N
XLogP4.94
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4161531
4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3376800
4-[[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057934
4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766311
4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3334680
4-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6210523
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-ethoxyphenolate
CID 54732885
2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18772644
methyl 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21228197
4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6210499
4-[[5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772051
(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 126089923

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4193712) is 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C#CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl.
What is the InChIKey of 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is BJJVDKNJTZUHNA-VQVPPQOTSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S/c1-3-8-29-18-15(22)9-12(10-16(18)23)11-17-19(26)25(2)21(30-17)24-14-6-4-13(5-7-14)20(27)28/h1,4-7,9-11H,8H2,2H3,(H,27,28)/b17-11?,24-21+.
What are the key properties of 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 461.33 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4193712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).