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

C23H23BrN2O5S — CID 126066560

IUPAC4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C23H23BrN2O5S/c1-4-5-10-31-20-17(24)11-14(12-18(20)30-3)13-19-21(27)26(2)23(32-19)25-16-8-6-15(7-9-16)22(28)29/h6-9,11-13H,4-5,10H2,1-3H3,(H,28,29)/b19-13+,25-23-
InChIKeyZGIIPUMWJYGFSQ-MKMXVRELSA-N
MW519.42 g/mol
LogP5.57
Rot. Bonds8

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

4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126066560) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126066560
Molecular FormulaC23H23BrN2O5S
Molecular Weight519.42 g/mol
Exact Mass518.05
IUPAC Name4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C23H23BrN2O5S/c1-4-5-10-31-20-17(24)11-14(12-18(20)30-3)13-19-21(27)26(2)23(32-19)25-16-8-6-15(7-9-16)22(28)29/h6-9,11-13H,4-5,10H2,1-3H3,(H,28,29)/b19-13+,25-23-
InChIKeyZGIIPUMWJYGFSQ-MKMXVRELSA-N
XLogP5.57
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209136
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-[[(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-[[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
4-[[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208891
ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3905247
4-[[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126244521
ethyl 4-[[5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4766112
methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6207757
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126066560) is 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC.
What is the InChIKey of 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ZGIIPUMWJYGFSQ-MKMXVRELSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-4-5-10-31-20-17(24)11-14(12-18(20)30-3)13-19-21(27)26(2)23(32-19)25-16-8-6-15(7-9-16)22(28)29/h6-9,11-13H,4-5,10H2,1-3H3,(H,28,29)/b19-13+,25-23-.
What are the key properties of 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 519.42 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).