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

C21H19BrN2O5S — CID 18773738

IUPAC4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)c1O
InChIInChI=1S/C21H19BrN2O5S/c1-3-24-19(26)17(10-13-9-14(22)11-16(18(13)25)29-4-2)30-21(24)23-15-7-5-12(6-8-15)20(27)28/h5-11,25H,3-4H2,1-2H3,(H,27,28)/b17-10-,23-21+
InChIKeyNKLWNSKSICTYND-BIQZSBNKSA-N
MW491.36 g/mol
LogP4.88
Rot. Bonds6

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

4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18773738) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18773738
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)c1O
InChIInChI=1S/C21H19BrN2O5S/c1-3-24-19(26)17(10-13-9-14(22)11-16(18(13)25)29-4-2)30-21(24)23-15-7-5-12(6-8-15)20(27)28/h5-11,25H,3-4H2,1-2H3,(H,27,28)/b17-10-,23-21+
InChIKeyNKLWNSKSICTYND-BIQZSBNKSA-N
XLogP4.88
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.88
H-Bond Donors ≤ 52
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-[[(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227756
4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772282
methyl 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208720
4-[[5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766081
4-[[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126064178
4-[[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228631
3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766460
4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124653960
4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765783
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-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228208
4-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765739

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18773738) is 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)c1O.
What is the InChIKey of 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is NKLWNSKSICTYND-BIQZSBNKSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-3-24-19(26)17(10-13-9-14(22)11-16(18(13)25)29-4-2)30-21(24)23-15-7-5-12(6-8-15)20(27)28/h5-11,25H,3-4H2,1-2H3,(H,27,28)/b17-10-,23-21+.
What are the key properties of 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 491.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18773738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).