ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate

C14H13BrN2O3S — CID 43623847

IUPACethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2scnc2C)c(Br)c1
InChIInChI=1S/C14H13BrN2O3S/c1-3-20-14(19)9-4-5-11(10(15)6-9)17-13(18)12-8(2)16-7-21-12/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyDKJRQICDXPREGF-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.64
Rot. Bonds4

About ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate

ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate (PubChem CID 43623847) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
PubChem CID43623847
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Nameethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2scnc2C)c(Br)c1
InChIInChI=1S/C14H13BrN2O3S/c1-3-20-14(19)9-4-5-11(10(15)6-9)17-13(18)12-8(2)16-7-21-12/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyDKJRQICDXPREGF-UHFFFAOYSA-N
XLogP3.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 28938704
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
CID 43623885
ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 122142262
N-(5-amino-2-bromo-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 113456224
ethyl 3-bromo-4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoate
CID 43423490
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43623829
ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 43664920
ethyl 3-bromo-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43623843
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate (CID 43623847) is ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2scnc2C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The InChIKey is DKJRQICDXPREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-3-20-14(19)9-4-5-11(10(15)6-9)17-13(18)12-8(2)16-7-21-12/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate has a molecular weight of 369.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 43623847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).