ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate

C19H16BrN3O3S — CID 50761349

IUPACethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-2-26-18(25)12-5-9-14(10-6-12)22-19-23-17(21)16(27-19)15(24)11-3-7-13(20)8-4-11/h3-10H,2,21H2,1H3,(H,22,23)
InChIKeyJYVKQRJJVXHMGB-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.64
Rot. Bonds6

About ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate

ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 50761349) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID50761349
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Nameethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-2-26-18(25)12-5-9-14(10-6-12)22-19-23-17(21)16(27-19)15(24)11-3-7-13(20)8-4-11/h3-10H,2,21H2,1H3,(H,22,23)
InChIKeyJYVKQRJJVXHMGB-UHFFFAOYSA-N
XLogP4.64
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate with MolForge

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Related Compounds

[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285835
ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 166792816
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
[4-amino-2-(4-methylanilino)-1,3-thiazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 46285574
2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid
CID 166792848
[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone
CID 46285782
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate
CID 154708962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate (CID 50761349) is ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is JYVKQRJJVXHMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-2-26-18(25)12-5-9-14(10-6-12)22-19-23-17(21)16(27-19)15(24)11-3-7-13(20)8-4-11/h3-10H,2,21H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 446.33 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 50761349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).