(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide

C17H14Br2N2OS2 — CID 41093129

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
SMILESCc1cc(Br)c(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C17H14Br2N2OS2/c1-9-7-11(18)15(12(19)8-9)21-16(22)10(2)23-17-20-13-5-3-4-6-14(13)24-17/h3-8,10H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyGRQATJSPRXJFGB-SNVBAGLBSA-N
MW486.25 g/mol
LogP6.25
Rot. Bonds4

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide (PubChem CID 41093129) has the molecular formula C17H14Br2N2OS2 and a molecular weight of 486.25 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
PubChem CID41093129
Molecular FormulaC17H14Br2N2OS2
Molecular Weight486.25 g/mol
Exact Mass483.89
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
SMILESCc1cc(Br)c(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)c(Br)c1
InChIInChI=1S/C17H14Br2N2OS2/c1-9-7-11(18)15(12(19)8-9)21-16(22)10(2)23-17-20-13-5-3-4-6-14(13)24-17/h3-8,10H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyGRQATJSPRXJFGB-SNVBAGLBSA-N
XLogP6.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.25
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610269
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide (CID 41093129) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide is Cc1cc(Br)c(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)c(Br)c1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide?
The InChIKey is GRQATJSPRXJFGB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14Br2N2OS2/c1-9-7-11(18)15(12(19)8-9)21-16(22)10(2)23-17-20-13-5-3-4-6-14(13)24-17/h3-8,10H,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide has a molecular weight of 486.25 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide is sourced from PubChem (CID 41093129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).