ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate

C14H13BrN2O3S — CID 107377026

IUPACethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(Br)c2)sc1C(C)=O
InChIInChI=1S/C14H13BrN2O3S/c1-3-20-13(19)11-12(8(2)18)21-14(17-11)16-10-6-4-5-9(15)7-10/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyYKMMMZRWOWGNEU-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.03
Rot. Bonds5

About ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate (PubChem CID 107377026) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
PubChem CID107377026
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Nameethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(Br)c2)sc1C(C)=O
InChIInChI=1S/C14H13BrN2O3S/c1-3-20-13(19)11-12(8(2)18)21-14(17-11)16-10-6-4-5-9(15)7-10/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyYKMMMZRWOWGNEU-UHFFFAOYSA-N
XLogP4.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
ethyl 5-acetyl-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 107377357
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526915
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate (CID 107377026) is ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Nc2cccc(Br)c2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is YKMMMZRWOWGNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-3-20-13(19)11-12(8(2)18)21-14(17-11)16-10-6-4-5-9(15)7-10/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 369.24 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).