methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate

C13H10BrFN2O3S — CID 106698059

IUPACmethyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(F)c(Br)c2)sc1C(C)=O
InChIInChI=1S/C13H10BrFN2O3S/c1-6(18)11-10(12(19)20-2)17-13(21-11)16-7-3-4-9(15)8(14)5-7/h3-5H,1-2H3,(H,16,17)
InChIKeyZABZSBNEBBMDOK-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.78
Rot. Bonds4

About methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 106698059) has the molecular formula C13H10BrFN2O3S and a molecular weight of 373.20 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID106698059
Molecular FormulaC13H10BrFN2O3S
Molecular Weight373.20 g/mol
Exact Mass371.96
IUPAC Namemethyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(F)c(Br)c2)sc1C(C)=O
InChIInChI=1S/C13H10BrFN2O3S/c1-6(18)11-10(12(19)20-2)17-13(21-11)16-7-3-4-9(15)8(14)5-7/h3-5H,1-2H3,(H,16,17)
InChIKeyZABZSBNEBBMDOK-UHFFFAOYSA-N
XLogP3.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
methyl 5-acetyl-2-[(6-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 106697935
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 106697969
ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
CID 107377026
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
CID 106696789
methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 114261659
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 106698059) is methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccc(F)c(Br)c2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZABZSBNEBBMDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3S/c1-6(18)11-10(12(19)20-2)17-13(21-11)16-7-3-4-9(15)8(14)5-7/h3-5H,1-2H3,(H,16,17).
What are the key properties of methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 373.20 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106698059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).