(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane

C21H20BrNO3S2 — CID 161101921

IUPAC(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)CC(Cc1ccccc1)C(=O)O.S
InChIInChI=1S/C21H18BrNO3S.H2S/c22-17-8-4-7-15(10-17)20-23-18(13-27-20)12-19(24)11-16(21(25)26)9-14-5-2-1-3-6-14;/h1-8,10,13,16H,9,11-12H2,(H,25,26);1H2
InChIKeyUINWCJHZNDFTDR-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.13
Rot. Bonds8

About (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane

(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane (PubChem CID 161101921) has the molecular formula C21H20BrNO3S2 and a molecular weight of 478.43 g/mol. Its IUPAC name is (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane.

Molecular Properties

Compound Name(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
PubChem CID161101921
Molecular FormulaC21H20BrNO3S2
Molecular Weight478.43 g/mol
Exact Mass477.01
IUPAC Name(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)CC(Cc1ccccc1)C(=O)O.S
InChIInChI=1S/C21H18BrNO3S.H2S/c22-17-8-4-7-15(10-17)20-23-18(13-27-20)12-19(24)11-16(21(25)26)9-14-5-2-1-3-6-14;/h1-8,10,13,16H,9,11-12H2,(H,25,26);1H2
InChIKeyUINWCJHZNDFTDR-UHFFFAOYSA-N
XLogP5.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158161586
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
CID 159985166
(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
CID 160626807
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid
CID 160804965
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
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-phenoxyethyl)acetamide
CID 29426799
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 29139384

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane?
The IUPAC name of (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane (CID 161101921) is (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane.
What is the SMILES notation for (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane?
The canonical SMILES for (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane is O=C(Cc1csc(-c2cccc(Br)c2)n1)CC(Cc1ccccc1)C(=O)O.S.
What is the InChIKey of (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane?
The InChIKey is UINWCJHZNDFTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S.H2S/c22-17-8-4-7-15(10-17)20-23-18(13-27-20)12-19(24)11-16(21(25)26)9-14-5-2-1-3-6-14;/h1-8,10,13,16H,9,11-12H2,(H,25,26);1H2.
What are the key properties of (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane?
(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane has a molecular weight of 478.43 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane is sourced from PubChem (CID 161101921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).