methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H17BrN2O5S — CID 137155747

IUPACmethyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1c(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)NC2=O)cc(Br)cc1OC
InChIInChI=1S/C22H17BrN2O5S/c1-4-9-30-19-14(10-15(23)12-17(19)28-2)11-18-20(26)25-22(31-18)24-16-7-5-13(6-8-16)21(27)29-3/h1,5-8,10-12H,9H2,2-3H3,(H,24,25,26)/b18-11-
InChIKeyMGFLGHSIUJDTND-WQRHYEAKSA-N
MW501.36 g/mol
LogP4.15
Rot. Bonds6

About methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 137155747) has the molecular formula C22H17BrN2O5S and a molecular weight of 501.36 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID137155747
Molecular FormulaC22H17BrN2O5S
Molecular Weight501.36 g/mol
Exact Mass500.00
IUPAC Namemethyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1c(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)NC2=O)cc(Br)cc1OC
InChIInChI=1S/C22H17BrN2O5S/c1-4-9-30-19-14(10-15(23)12-17(19)28-2)11-18-20(26)25-22(31-18)24-16-7-5-13(6-8-16)21(27)29-3/h1,5-8,10-12H,9H2,2-3H3,(H,24,25,26)/b18-11-
InChIKeyMGFLGHSIUJDTND-WQRHYEAKSA-N
XLogP4.15
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137071702
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645921
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
4-[[(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135567822
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642728
(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020140
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135431166
5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
CID 135697780

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 137155747) is methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is C#CCOc1c(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)NC2=O)cc(Br)cc1OC.
What is the InChIKey of methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is MGFLGHSIUJDTND-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H17BrN2O5S/c1-4-9-30-19-14(10-15(23)12-17(19)28-2)11-18-20(26)25-22(31-18)24-16-7-5-13(6-8-16)21(27)29-3/h1,5-8,10-12H,9H2,2-3H3,(H,24,25,26)/b18-11-.
What are the key properties of methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 501.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 137155747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).