(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide

C10H7BrCl2N2OS — CID 28662008

IUPAC(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)Nc1nc2c(Br)cc(Cl)cc2s1
InChIInChI=1S/C10H7BrCl2N2OS/c1-4(12)9(16)15-10-14-8-6(11)2-5(13)3-7(8)17-10/h2-4H,1H3,(H,14,15,16)/t4-/m0/s1
InChIKeyLSONRFXDUVCBDA-BYPYZUCNSA-N
MW354.06 g/mol
LogP4.28
Rot. Bonds2

About (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide

(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide (PubChem CID 28662008) has the molecular formula C10H7BrCl2N2OS and a molecular weight of 354.06 g/mol. Its IUPAC name is (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
PubChem CID28662008
Molecular FormulaC10H7BrCl2N2OS
Molecular Weight354.06 g/mol
Exact Mass351.88
IUPAC Name(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)Nc1nc2c(Br)cc(Cl)cc2s1
InChIInChI=1S/C10H7BrCl2N2OS/c1-4(12)9(16)15-10-14-8-6(11)2-5(13)3-7(8)17-10/h2-4H,1H3,(H,14,15,16)/t4-/m0/s1
InChIKeyLSONRFXDUVCBDA-BYPYZUCNSA-N
XLogP4.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.06
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4,6-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 17244612
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
4-bromo-6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 82549373
(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28661972
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 28662156
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
CID 28662530
(2S)-2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662774
2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 17244777
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
(2S)-2-bromo-N-(4,6-dibromo-1,3-benzothiazol-2-yl)hexanamide
CID 28662706
2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244825
N-(2-bromo-5-chlorophenyl)-2-chloropropanamide
CID 81264583

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide?
The IUPAC name of (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide (CID 28662008) is (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide.
What is the SMILES notation for (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide?
The canonical SMILES for (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide is C[C@H](Cl)C(=O)Nc1nc2c(Br)cc(Cl)cc2s1.
What is the InChIKey of (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide?
The InChIKey is LSONRFXDUVCBDA-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H7BrCl2N2OS/c1-4(12)9(16)15-10-14-8-6(11)2-5(13)3-7(8)17-10/h2-4H,1H3,(H,14,15,16)/t4-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide?
(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide has a molecular weight of 354.06 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide is sourced from PubChem (CID 28662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).