2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C20H19BrN4O5S — CID 168575554

IUPAC2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1c(Br)cc(C=NN=C2NC(=O)CS2)cc1OC
InChIInChI=1S/C20H19BrN4O5S/c1-28-15-6-4-3-5-14(15)23-17(26)10-30-19-13(21)7-12(8-16(19)29-2)9-22-25-20-24-18(27)11-31-20/h3-9H,10-11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyZPXMSUJZRNRKAJ-UHFFFAOYSA-N
MW507.37 g/mol
LogP3.04
Rot. Bonds8

About 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 168575554) has the molecular formula C20H19BrN4O5S and a molecular weight of 507.37 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID168575554
Molecular FormulaC20H19BrN4O5S
Molecular Weight507.37 g/mol
Exact Mass506.03
IUPAC Name2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1c(Br)cc(C=NN=C2NC(=O)CS2)cc1OC
InChIInChI=1S/C20H19BrN4O5S/c1-28-15-6-4-3-5-14(15)23-17(26)10-30-19-13(21)7-12(8-16(19)29-2)9-22-25-20-24-18(27)11-31-20/h3-9H,10-11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyZPXMSUJZRNRKAJ-UHFFFAOYSA-N
XLogP3.04
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

(2E)-2-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699741
2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid
CID 168576111
ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575566
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 57365555
ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575510
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575411
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575561
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 168575402
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 168575554) is 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1c(Br)cc(C=NN=C2NC(=O)CS2)cc1OC.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ZPXMSUJZRNRKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O5S/c1-28-15-6-4-3-5-14(15)23-17(26)10-30-19-13(21)7-12(8-16(19)29-2)9-22-25-20-24-18(27)11-31-20/h3-9H,10-11H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 507.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 168575554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).