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

C21H19BrN2O5S — CID 6209136

IUPAC4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OC
InChIInChI=1S/C21H19BrN2O5S/c1-4-29-16-10-12(9-15(22)18(16)28-3)11-17-19(25)24(2)21(30-17)23-14-7-5-13(6-8-14)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)/b17-11-,23-21+
InChIKeyJXXBZRNWDPPCQG-QIHNDPBESA-N
MW491.36 g/mol
LogP4.79
Rot. Bonds6

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

4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6209136) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID6209136
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OC
InChIInChI=1S/C21H19BrN2O5S/c1-4-29-16-10-12(9-15(22)18(16)28-3)11-17-19(25)24(2)21(30-17)23-14-7-5-13(6-8-14)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)/b17-11-,23-21+
InChIKeyJXXBZRNWDPPCQG-QIHNDPBESA-N
XLogP4.79
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066560
methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208579
4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766109
4-[[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208891
4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207875
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-[[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066031
4-[[(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228270
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-ethoxyphenolate
CID 54732885
3-[[5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765773
4-[[5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764675
4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227987

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6209136) is 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OC.
What is the InChIKey of 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is JXXBZRNWDPPCQG-QIHNDPBESA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-4-29-16-10-12(9-15(22)18(16)28-3)11-17-19(25)24(2)21(30-17)23-14-7-5-13(6-8-14)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)/b17-11-,23-21+.
What are the key properties of 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 491.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6209136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).