(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid

C18H20BrNO3S — CID 160626807

IUPAC(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O
InChIInChI=1S/C18H20BrNO3S/c1-18(2,3)15(17(22)23)9-14(21)8-13-10-24-16(20-13)11-5-4-6-12(19)7-11/h4-7,10,15H,8-9H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyRHKHADIWTXCKMC-OAHLLOKOSA-N
MW410.33 g/mol
LogP4.82
Rot. Bonds6

About (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid

(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid (PubChem CID 160626807) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
PubChem CID160626807
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O
InChIInChI=1S/C18H20BrNO3S/c1-18(2,3)15(17(22)23)9-14(21)8-13-10-24-16(20-13)11-5-4-6-12(19)7-11/h4-7,10,15H,8-9H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyRHKHADIWTXCKMC-OAHLLOKOSA-N
XLogP4.82
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
CID 161101921
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
1-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropan-2-amine
CID 116888250
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
N-(3-amino-2,2-dimethylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119656281
N-[3-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537490
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-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
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 (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid?
The IUPAC name of (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid (CID 160626807) is (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid?
The canonical SMILES for (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid is CC(C)(C)[C@H](CC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O.
What is the InChIKey of (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid?
The InChIKey is RHKHADIWTXCKMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-18(2,3)15(17(22)23)9-14(21)8-13-10-24-16(20-13)11-5-4-6-12(19)7-11/h4-7,10,15H,8-9H2,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid?
(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid has a molecular weight of 410.33 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid is sourced from PubChem (CID 160626807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).