[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate

C20H17BrN2O5S — CID 154792556

IUPAC[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Br)c(OC(=O)c3cccc(OC)c3)c(OCC)c2)S1
InChIInChI=1S/C20H17BrN2O5S/c1-3-27-15-8-11(9-16-18(24)23-20(22)29-16)7-14(21)17(15)28-19(25)12-5-4-6-13(10-12)26-2/h4-10H,3H2,1-2H3,(H2,22,23,24)/b16-9-
InChIKeyOCESBYSVMWWZEG-SXGWCWSVSA-N
MW477.34 g/mol
LogP4.21
Rot. Bonds6

About [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate

[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate (PubChem CID 154792556) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
PubChem CID154792556
Molecular FormulaC20H17BrN2O5S
Molecular Weight477.34 g/mol
Exact Mass476.00
IUPAC Name[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Br)c(OC(=O)c3cccc(OC)c3)c(OCC)c2)S1
InChIInChI=1S/C20H17BrN2O5S/c1-3-27-15-8-11(9-16-18(24)23-20(22)29-16)7-14(21)17(15)28-19(25)12-5-4-6-13(10-12)26-2/h4-10H,3H2,1-2H3,(H2,22,23,24)/b16-9-
InChIKeyOCESBYSVMWWZEG-SXGWCWSVSA-N
XLogP4.21
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.21
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821
[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
CID 171129120
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792293
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069550
[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2885740
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
2-imino-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128907

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate (CID 154792556) is [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate is [H]/N=C1\NC(=O)/C(=C/c2cc(Br)c(OC(=O)c3cccc(OC)c3)c(OCC)c2)S1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
The InChIKey is OCESBYSVMWWZEG-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-3-27-15-8-11(9-16-18(24)23-20(22)29-16)7-14(21)17(15)28-19(25)12-5-4-6-13(10-12)26-2/h4-10H,3H2,1-2H3,(H2,22,23,24)/b16-9-.
What are the key properties of [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate has a molecular weight of 477.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 154792556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).