2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C16H17BrN2O3S — CID 119245274

IUPAC2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(Cc1cccc(Br)c1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17BrN2O3S/c1-2-11(6-10-4-3-5-12(17)7-10)15(20)18-8-14-19-13(9-23-14)16(21)22/h3-5,7,9,11H,2,6,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyNSJZULSTNPBKDQ-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.49
Rot. Bonds7

About 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245274) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245274
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(Cc1cccc(Br)c1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17BrN2O3S/c1-2-11(6-10-4-3-5-12(17)7-10)15(20)18-8-14-19-13(9-23-14)16(21)22/h3-5,7,9,11H,2,6,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyNSJZULSTNPBKDQ-UHFFFAOYSA-N
XLogP3.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698116
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
2-[(3-bromophenyl)methyl]-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433677
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[(3-bromophenyl)methyl]-N-[2-(methylamino)propyl]butanamide;hydrochloride
CID 120829194
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509
2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374282
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245274) is 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CCC(Cc1cccc(Br)c1)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NSJZULSTNPBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-2-11(6-10-4-3-5-12(17)7-10)15(20)18-8-14-19-13(9-23-14)16(21)22/h3-5,7,9,11H,2,6,8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.29 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).