methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate

C14H14BrN3O3S — CID 163519510

IUPACmethyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1N[C@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C14H14BrN3O3S/c1-8(12(19)18-14-16-5-6-22-14)17-11-4-3-9(15)7-10(11)13(20)21-2/h3-8,17H,1-2H3,(H,16,18,19)/t8-/m1/s1
InChIKeyDJNYUCCUHJVBNJ-MRVPVSSYSA-N
MW384.26 g/mol
LogP3.13
Rot. Bonds5

About methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate

methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate (PubChem CID 163519510) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate
PubChem CID163519510
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Namemethyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1N[C@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C14H14BrN3O3S/c1-8(12(19)18-14-16-5-6-22-14)17-11-4-3-9(15)7-10(11)13(20)21-2/h3-8,17H,1-2H3,(H,16,18,19)/t8-/m1/s1
InChIKeyDJNYUCCUHJVBNJ-MRVPVSSYSA-N
XLogP3.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate with MolForge

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Related Compounds

2-(2,3-dimethylanilino)-N-(1,3-thiazol-2-yl)propanamide
CID 25247027
(2R)-2-(2-ethoxyanilino)-N-(1,3-thiazol-2-yl)propanamide
CID 7450130
5-bromo-2-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 65307966
(2S)-2-(methylamino)-N-(1,3-thiazol-2-yl)propanamide
CID 59361268
5-bromo-2-(2-methoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 15943059
(2S)-2-(4-bromo-2,6-dimethylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 40771211
methyl 5-bromo-2-(trideuteriomethylamino)benzoate
CID 155292068
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
(2R)-2-bromo-3-(4-bromophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 1184208
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744818
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
2-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 63107522

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate (CID 163519510) is methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate is COC(=O)c1cc(Br)ccc1N[C@H](C)C(=O)Nc1nccs1.
What is the InChIKey of methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate?
The InChIKey is DJNYUCCUHJVBNJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-8(12(19)18-14-16-5-6-22-14)17-11-4-3-9(15)7-10(11)13(20)21-2/h3-8,17H,1-2H3,(H,16,18,19)/t8-/m1/s1.
What are the key properties of methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate?
methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate has a molecular weight of 384.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]benzoate is sourced from PubChem (CID 163519510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).