methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

C16H17BrN2O4S — CID 42766856

IUPACmethyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCN(Cc1nc(C(=O)OC)cs1)C(=O)c1ccccc1Br
InChIInChI=1S/C16H17BrN2O4S/c1-22-8-7-19(15(20)11-5-3-4-6-12(11)17)9-14-18-13(10-24-14)16(21)23-2/h3-6,10H,7-9H2,1-2H3
InChIKeyPEVJDBDXIOEFIV-UHFFFAOYSA-N
MW413.29 g/mol
LogP2.98
Rot. Bonds7

About methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766856) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766856
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC Namemethyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCN(Cc1nc(C(=O)OC)cs1)C(=O)c1ccccc1Br
InChIInChI=1S/C16H17BrN2O4S/c1-22-8-7-19(15(20)11-5-3-4-6-12(11)17)9-14-18-13(10-24-14)16(21)23-2/h3-6,10H,7-9H2,1-2H3
InChIKeyPEVJDBDXIOEFIV-UHFFFAOYSA-N
XLogP2.98
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7405528
methyl 2-[[naphthalene-1-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766734
methyl 2-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5018166
methyl 2-[[3-ethoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3291372
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4991608
2-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115772513
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766856) is methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is COCCN(Cc1nc(C(=O)OC)cs1)C(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PEVJDBDXIOEFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-22-8-7-19(15(20)11-5-3-4-6-12(11)17)9-14-18-13(10-24-14)16(21)23-2/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 413.29 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).