[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate

C19H14BrClN2O4S — CID 1311319

IUPAC[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
SMILESCCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14BrClN2O4S/c1-2-26-14-8-10(9-15-17(24)23-19(22)28-15)7-13(20)16(14)27-18(25)11-3-5-12(21)6-4-11/h3-9H,2H2,1H3,(H2,22,23,24)
InChIKeyJYVXLDVIMPOTBQ-UHFFFAOYSA-N
MW481.76 g/mol
LogP4.65
Rot. Bonds5

About [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate

[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 1311319) has the molecular formula C19H14BrClN2O4S and a molecular weight of 481.76 g/mol. Its IUPAC name is [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
PubChem CID1311319
Molecular FormulaC19H14BrClN2O4S
Molecular Weight481.76 g/mol
Exact Mass479.95
IUPAC Name[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
SMILESCCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14BrClN2O4S/c1-2-26-14-8-10(9-15-17(24)23-19(22)28-15)7-13(20)16(14)27-18(25)11-3-5-12(21)6-4-11/h3-9H,2H2,1H3,(H2,22,23,24)
InChIKeyJYVXLDVIMPOTBQ-UHFFFAOYSA-N
XLogP4.65
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
CID 1322737
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzoate
CID 19663115
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668180
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 2174580
2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895595
(5Z)-2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350257
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851675
[2-bromo-6-ethoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19664709
ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3373626
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate (CID 1311319) is [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate is CCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate?
The InChIKey is JYVXLDVIMPOTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O4S/c1-2-26-14-8-10(9-15-17(24)23-19(22)28-15)7-13(20)16(14)27-18(25)11-3-5-12(21)6-4-11/h3-9H,2H2,1H3,(H2,22,23,24).
What are the key properties of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate?
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 481.76 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 1311319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).