(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide

C10H9BrN2OS2 — CID 129358166

IUPAC(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2c(Br)cccc2s1)C(N)=O
InChIInChI=1S/C10H9BrN2OS2/c1-5(9(12)14)15-10-13-8-6(11)3-2-4-7(8)16-10/h2-5H,1H3,(H2,12,14)/t5-/m0/s1
InChIKeyCKFZUAGCBWEZHL-YFKPBYRVSA-N
MW317.23 g/mol
LogP3.02
Rot. Bonds3

About (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide

(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide (PubChem CID 129358166) has the molecular formula C10H9BrN2OS2 and a molecular weight of 317.23 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide
PubChem CID129358166
Molecular FormulaC10H9BrN2OS2
Molecular Weight317.23 g/mol
Exact Mass315.93
IUPAC Name(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2c(Br)cccc2s1)C(N)=O
InChIInChI=1S/C10H9BrN2OS2/c1-5(9(12)14)15-10-13-8-6(11)3-2-4-7(8)16-10/h2-5H,1H3,(H2,12,14)/t5-/m0/s1
InChIKeyCKFZUAGCBWEZHL-YFKPBYRVSA-N
XLogP3.02
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 18967042
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499825
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7691861
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
CID 88662627
(2R)-2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7895727
5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 160953355
N-(4-bromo-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7189855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide (CID 129358166) is (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2c(Br)cccc2s1)C(N)=O.
What is the InChIKey of (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The InChIKey is CKFZUAGCBWEZHL-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9BrN2OS2/c1-5(9(12)14)15-10-13-8-6(11)3-2-4-7(8)16-10/h2-5H,1H3,(H2,12,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide has a molecular weight of 317.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 129358166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).