(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid

C21H19BrN2O3S2 — CID 2147674

IUPAC(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
SMILESO=C(CS[C@@H](Cc1ccc(Br)cc1)C(=O)O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C21H19BrN2O3S2/c22-16-8-6-15(7-9-16)11-18(20(26)27)28-13-19(25)24-21-23-12-17(29-21)10-14-4-2-1-3-5-14/h1-9,12,18H,10-11,13H2,(H,26,27)(H,23,24,25)/t18-/m0/s1
InChIKeyBUPQLCOJNKKCPT-SFHVURJKSA-N
MW491.43 g/mol
LogP4.86
Rot. Bonds9

About (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid

(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid (PubChem CID 2147674) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
PubChem CID2147674
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC Name(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
SMILESO=C(CS[C@@H](Cc1ccc(Br)cc1)C(=O)O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C21H19BrN2O3S2/c22-16-8-6-15(7-9-16)11-18(20(26)27)28-13-19(25)24-21-23-12-17(29-21)10-14-4-2-1-3-5-14/h1-9,12,18H,10-11,13H2,(H,26,27)(H,23,24,25)/t18-/m0/s1
InChIKeyBUPQLCOJNKKCPT-SFHVURJKSA-N
XLogP4.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23992686
2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 17015927
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 18164840
2-benzylsulfanyl-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23854688
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(propan-2-ylamino)propanamide
CID 166226064
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 1113630
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 24586440
2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 31484325
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 24603739
4-amino-N-(5-benzyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 120559194
cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 167944765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid?
The IUPAC name of (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid (CID 2147674) is (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid is O=C(CS[C@@H](Cc1ccc(Br)cc1)C(=O)O)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid?
The InChIKey is BUPQLCOJNKKCPT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c22-16-8-6-15(7-9-16)11-18(20(26)27)28-13-19(25)24-21-23-12-17(29-21)10-14-4-2-1-3-5-14/h1-9,12,18H,10-11,13H2,(H,26,27)(H,23,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid?
(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid has a molecular weight of 491.43 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 2147674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).