[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate

C22H23BrN2O4S — CID 23099181

IUPAC[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
SMILESCOc1cc(/C=C2/SC(N)=NC2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23BrN2O4S/c1-28-16-6-11(7-17-19(26)25-21(24)30-17)5-15(23)18(16)29-20(27)22-8-12-2-13(9-22)4-14(3-12)10-22/h5-7,12-14H,2-4,8-10H2,1H3,(H2,24,25,26)/b17-7+
InChIKeyDBUASEYFPRXPGY-REZTVBANSA-N
MW491.41 g/mol
LogP4.51
Rot. Bonds4

About [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate

[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate (PubChem CID 23099181) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
PubChem CID23099181
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Name[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
SMILESCOc1cc(/C=C2/SC(N)=NC2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23BrN2O4S/c1-28-16-6-11(7-17-19(26)25-21(24)30-17)5-15(23)18(16)29-20(27)22-8-12-2-13(9-22)4-14(3-12)10-22/h5-7,12-14H,2-4,8-10H2,1H3,(H2,24,25,26)/b17-7+
InChIKeyDBUASEYFPRXPGY-REZTVBANSA-N
XLogP4.51
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.51
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'}

Analyze [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 50871964
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
CID 1322737
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 56727021
[2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate
CID 50873715
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2885560
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895377
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
CID 1311319
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 44615242
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3579632

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate?
The IUPAC name of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate (CID 23099181) is [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate?
The canonical SMILES for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate is COc1cc(/C=C2/SC(N)=NC2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate?
The InChIKey is DBUASEYFPRXPGY-REZTVBANSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-28-16-6-11(7-17-19(26)25-21(24)30-17)5-15(23)18(16)29-20(27)22-8-12-2-13(9-22)4-14(3-12)10-22/h5-7,12-14H,2-4,8-10H2,1H3,(H2,24,25,26)/b17-7+.
What are the key properties of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate?
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate has a molecular weight of 491.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate is sourced from PubChem (CID 23099181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).