methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate

C15H16BrN3O5S — CID 168575415

IUPACmethyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Br)c(C=NN=C2NC(=O)CS2)cc1OC
InChIInChI=1S/C15H16BrN3O5S/c1-8(14(21)23-3)24-12-5-10(16)9(4-11(12)22-2)6-17-19-15-18-13(20)7-25-15/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKeyZUEMWHXFCCNCOZ-UHFFFAOYSA-N
MW430.28 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate

methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 168575415) has the molecular formula C15H16BrN3O5S and a molecular weight of 430.28 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
PubChem CID168575415
Molecular FormulaC15H16BrN3O5S
Molecular Weight430.28 g/mol
Exact Mass429.00
IUPAC Namemethyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Br)c(C=NN=C2NC(=O)CS2)cc1OC
InChIInChI=1S/C15H16BrN3O5S/c1-8(14(21)23-3)24-12-5-10(16)9(4-11(12)22-2)6-17-19-15-18-13(20)7-25-15/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKeyZUEMWHXFCCNCOZ-UHFFFAOYSA-N
XLogP1.95
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575416
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
2-[(2-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576222
2-[(2,4-dihydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576197
2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575546
2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621783
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573975
2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575488
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
(2E)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135890207
methyl (2E)-2-[(2Z)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate?
The IUPAC name of methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate (CID 168575415) is methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate is COC(=O)C(C)Oc1cc(Br)c(C=NN=C2NC(=O)CS2)cc1OC.
What is the InChIKey of methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate?
The InChIKey is ZUEMWHXFCCNCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O5S/c1-8(14(21)23-3)24-12-5-10(16)9(4-11(12)22-2)6-17-19-15-18-13(20)7-25-15/h4-6,8H,7H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate?
methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 430.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 168575415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).