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

C15H18BrClN2OS — CID 28662530

IUPAC(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@H](Br)C(=O)Nc1nc2c(C(C)C)cc(Cl)cc2s1
InChIInChI=1S/C15H18BrClN2OS/c1-4-5-11(16)14(20)19-15-18-13-10(8(2)3)6-9(17)7-12(13)21-15/h6-8,11H,4-5H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyZLJWEDXPIIQCQG-NSHDSACASA-N
MW389.75 g/mol
LogP5.58
Rot. Bonds5

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

(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 28662530) has the molecular formula C15H18BrClN2OS and a molecular weight of 389.75 g/mol. Its IUPAC name is (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
PubChem CID28662530
Molecular FormulaC15H18BrClN2OS
Molecular Weight389.75 g/mol
Exact Mass388.00
IUPAC Name(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@H](Br)C(=O)Nc1nc2c(C(C)C)cc(Cl)cc2s1
InChIInChI=1S/C15H18BrClN2OS/c1-4-5-11(16)14(20)19-15-18-13-10(8(2)3)6-9(17)7-12(13)21-15/h6-8,11H,4-5H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyZLJWEDXPIIQCQG-NSHDSACASA-N
XLogP5.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.75
LogP ≤ 55.58
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-(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-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 28662280
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 28662156
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
CID 28662731
6-chloro-N-methyl-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 140701361
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
(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
(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28662008
(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
CID 28662435
2-chloro-N-(4,6-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 17244612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide (CID 28662530) is (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide is CCC[C@H](Br)C(=O)Nc1nc2c(C(C)C)cc(Cl)cc2s1.
What is the InChIKey of (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is ZLJWEDXPIIQCQG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrClN2OS/c1-4-5-11(16)14(20)19-15-18-13-10(8(2)3)6-9(17)7-12(13)21-15/h6-8,11H,4-5H2,1-3H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide?
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 389.75 g/mol, XLogP of 5.58, 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-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 28662530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).