(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid

C17H18BrNO3S — CID 161429755

IUPAC(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
SMILESCC(C)[C@@H](CC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O
InChIInChI=1S/C17H18BrNO3S/c1-10(2)15(17(21)22)8-14(20)7-13-9-23-16(19-13)11-4-3-5-12(18)6-11/h3-6,9-10,15H,7-8H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyVXVVAVYRTVZSQK-OAHLLOKOSA-N
MW396.31 g/mol
LogP4.43
Rot. Bonds7

About (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid

(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid (PubChem CID 161429755) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
PubChem CID161429755
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
SMILESCC(C)[C@@H](CC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O
InChIInChI=1S/C17H18BrNO3S/c1-10(2)15(17(21)22)8-14(20)7-13-9-23-16(19-13)11-4-3-5-12(18)6-11/h3-6,9-10,15H,7-8H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyVXVVAVYRTVZSQK-OAHLLOKOSA-N
XLogP4.43
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
CID 160626807
(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
CID 161101921
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-cyclopentyl-N-propan-2-ylacetamide
CID 56517769
1-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropan-2-amine
CID 116888250
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16560695
methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 78885091
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid?
The IUPAC name of (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid (CID 161429755) is (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid.
What is the SMILES notation for (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid?
The canonical SMILES for (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid is CC(C)[C@@H](CC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O.
What is the InChIKey of (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid?
The InChIKey is VXVVAVYRTVZSQK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-10(2)15(17(21)22)8-14(20)7-13-9-23-16(19-13)11-4-3-5-12(18)6-11/h3-6,9-10,15H,7-8H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid?
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid has a molecular weight of 396.31 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 161429755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).