[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate

C18H13BrN2O4S — CID 3579632

IUPAC[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=C2SC(N)=NC2=O)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H13BrN2O4S/c1-24-14-7-10(8-15-16(22)21-18(20)26-15)5-6-13(14)25-17(23)11-3-2-4-12(19)9-11/h2-9H,1H3,(H2,20,21,22)
InChIKeyIZGMYIHXUJVHRK-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.61
Rot. Bonds4

About [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 3579632) has the molecular formula C18H13BrN2O4S and a molecular weight of 433.28 g/mol. Its IUPAC name is [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID3579632
Molecular FormulaC18H13BrN2O4S
Molecular Weight433.28 g/mol
Exact Mass431.98
IUPAC Name[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=C2SC(N)=NC2=O)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H13BrN2O4S/c1-24-14-7-10(8-15-16(22)21-18(20)26-15)5-6-13(14)25-17(23)11-3-2-4-12(19)9-11/h2-9H,1H3,(H2,20,21,22)
InChIKeyIZGMYIHXUJVHRK-UHFFFAOYSA-N
XLogP3.61
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.61
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

[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765
methyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3655525
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 18773037
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
[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
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 3579632) is [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(C=C2SC(N)=NC2=O)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is IZGMYIHXUJVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S/c1-24-14-7-10(8-15-16(22)21-18(20)26-15)5-6-13(14)25-17(23)11-3-2-4-12(19)9-11/h2-9H,1H3,(H2,20,21,22).
What are the key properties of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 433.28 g/mol, XLogP of 3.61, 4 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-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 3579632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).