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

C13H13BrClFN2OS — CID 28662731

IUPAC(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
SMILESCCCC[C@H](Br)C(=O)Nc1nc2c(Cl)cc(F)cc2s1
InChIInChI=1S/C13H13BrClFN2OS/c1-2-3-4-8(14)12(19)18-13-17-11-9(15)5-7(16)6-10(11)20-13/h5-6,8H,2-4H2,1H3,(H,17,18,19)/t8-/m0/s1
InChIKeyBBINICCBXKBAFV-QMMMGPOBSA-N
MW379.68 g/mol
LogP4.98
Rot. Bonds5

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

(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide (PubChem CID 28662731) has the molecular formula C13H13BrClFN2OS and a molecular weight of 379.68 g/mol. Its IUPAC name is (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
PubChem CID28662731
Molecular FormulaC13H13BrClFN2OS
Molecular Weight379.68 g/mol
Exact Mass377.96
IUPAC Name(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
SMILESCCCC[C@H](Br)C(=O)Nc1nc2c(Cl)cc(F)cc2s1
InChIInChI=1S/C13H13BrClFN2OS/c1-2-3-4-8(14)12(19)18-13-17-11-9(15)5-7(16)6-10(11)20-13/h5-6,8H,2-4H2,1H3,(H,17,18,19)/t8-/m0/s1
InChIKeyBBINICCBXKBAFV-QMMMGPOBSA-N
XLogP4.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 54.98
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

(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662247
(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662245
(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
(2R)-2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662655
(2S)-2-bromo-N-(4,6-dibromo-1,3-benzothiazol-2-yl)hexanamide
CID 28662706
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
CID 28662530
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 28662156
2-chloro-N-(4,6-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 17244612
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide?
The IUPAC name of (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide (CID 28662731) is (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide.
What is the SMILES notation for (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide?
The canonical SMILES for (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide is CCCC[C@H](Br)C(=O)Nc1nc2c(Cl)cc(F)cc2s1.
What is the InChIKey of (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide?
The InChIKey is BBINICCBXKBAFV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13BrClFN2OS/c1-2-3-4-8(14)12(19)18-13-17-11-9(15)5-7(16)6-10(11)20-13/h5-6,8H,2-4H2,1H3,(H,17,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide?
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide has a molecular weight of 379.68 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 28662731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).