ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate

C13H10BrNO3S — CID 154708962

IUPACethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO3S/c1-2-18-13(17)10-12(19-7-15-10)11(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKeyRCZFQQYBOZBQNM-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.31
Rot. Bonds4

About ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate

ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate (PubChem CID 154708962) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate
PubChem CID154708962
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Nameethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO3S/c1-2-18-13(17)10-12(19-7-15-10)11(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKeyRCZFQQYBOZBQNM-UHFFFAOYSA-N
XLogP3.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(naphthalene-2-carbonyl)-1,3-thiazole-4-carboxylate
CID 154708842
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349
ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 45117623
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 175774897
ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
CID 14708980
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate (CID 154708962) is ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RCZFQQYBOZBQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c1-2-18-13(17)10-12(19-7-15-10)11(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate has a molecular weight of 340.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 154708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).