methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H19ClN2O5S — CID 4309745

IUPACmethyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOc1cc(C=C2S/C(=N/c3cccc(C(=O)OC)c3)N(C)C2=O)cc(Cl)c1O
InChIInChI=1S/C21H19ClN2O5S/c1-4-29-16-9-12(8-15(22)18(16)25)10-17-19(26)24(2)21(30-17)23-14-7-5-6-13(11-14)20(27)28-3/h5-11,25H,4H2,1-3H3/b17-10?,23-21+
InChIKeyCUJZXPLBGFLDRX-MNSFRQICSA-N
MW446.91 g/mol
LogP4.46
Rot. Bonds5

About methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4309745) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID4309745
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Namemethyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOc1cc(C=C2S/C(=N/c3cccc(C(=O)OC)c3)N(C)C2=O)cc(Cl)c1O
InChIInChI=1S/C21H19ClN2O5S/c1-4-29-16-9-12(8-15(22)18(16)25)10-17-19(26)24(2)21(30-17)23-14-7-5-6-13(11-14)20(27)28-3/h5-11,25H,4H2,1-3H3/b17-10?,23-21+
InChIKeyCUJZXPLBGFLDRX-MNSFRQICSA-N
XLogP4.46
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.46
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-[[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 1231977
methyl 3-[[5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5234405
methyl 3-[[5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4996984
methyl 3-[[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3983862
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
ethyl 3-[[5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3440102
3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229062
ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3256555
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-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-ethoxyphenolate
CID 54732885
methyl 4-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4764912

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4309745) is methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cc(C=C2S/C(=N/c3cccc(C(=O)OC)c3)N(C)C2=O)cc(Cl)c1O.
What is the InChIKey of methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is CUJZXPLBGFLDRX-MNSFRQICSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-4-29-16-9-12(8-15(22)18(16)25)10-17-19(26)24(2)21(30-17)23-14-7-5-6-13(11-14)20(27)28-3/h5-11,25H,4H2,1-3H3/b17-10?,23-21+.
What are the key properties of methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 446.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4309745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).