ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H19BrN2O5S — CID 21227920

IUPACethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2C)cc1
InChIInChI=1S/C21H19BrN2O5S/c1-4-29-20(27)12-5-7-14(8-6-12)23-21-24(2)19(26)18(30-21)10-13-9-17(28-3)16(25)11-15(13)22/h5-11,25H,4H2,1-3H3/b18-10-,23-21+
InChIKeyPZSVFUNESZJPPI-XQGMVTDFSA-N
MW491.36 g/mol
LogP4.57
Rot. Bonds5

About ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 21227920) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID21227920
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Nameethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2C)cc1
InChIInChI=1S/C21H19BrN2O5S/c1-4-29-20(27)12-5-7-14(8-6-12)23-21-24(2)19(26)18(30-21)10-13-9-17(28-3)16(25)11-15(13)22/h5-11,25H,4H2,1-3H3/b18-10-,23-21+
InChIKeyPZSVFUNESZJPPI-XQGMVTDFSA-N
XLogP4.57
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765443
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one
CID 140897054
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18772554
methyl 4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208324
ethyl 4-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3841526
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233058
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4772055
4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6208918
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-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208720
2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231974

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 21227920) is ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2C)cc1.
What is the InChIKey of ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is PZSVFUNESZJPPI-XQGMVTDFSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-4-29-20(27)12-5-7-14(8-6-12)23-21-24(2)19(26)18(30-21)10-13-9-17(28-3)16(25)11-15(13)22/h5-11,25H,4H2,1-3H3/b18-10-,23-21+.
What are the key properties of ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 491.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 21227920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).