(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide

C11H10BrClN2OS — CID 28661972

IUPAC(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide
SMILESCc1cc2sc(NC(=O)[C@H](C)Cl)nc2cc1Br
InChIInChI=1S/C11H10BrClN2OS/c1-5-3-9-8(4-7(5)12)14-11(17-9)15-10(16)6(2)13/h3-4,6H,1-2H3,(H,14,15,16)/t6-/m0/s1
InChIKeyDMLDMNPOYXUGKK-LURJTMIESA-N
MW333.64 g/mol
LogP3.93
Rot. Bonds2

About (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide

(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide (PubChem CID 28661972) has the molecular formula C11H10BrClN2OS and a molecular weight of 333.64 g/mol. Its IUPAC name is (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide
PubChem CID28661972
Molecular FormulaC11H10BrClN2OS
Molecular Weight333.64 g/mol
Exact Mass331.94
IUPAC Name(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide
SMILESCc1cc2sc(NC(=O)[C@H](C)Cl)nc2cc1Br
InChIInChI=1S/C11H10BrClN2OS/c1-5-3-9-8(4-7(5)12)14-11(17-9)15-10(16)6(2)13/h3-4,6H,1-2H3,(H,14,15,16)/t6-/m0/s1
InChIKeyDMLDMNPOYXUGKK-LURJTMIESA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 53.93
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-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28662008
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
CID 28662124
2-chloro-N-(4,6-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 17244612
6-bromo-N,5-dimethyl-1,3-benzothiazol-2-amine
CID 82549197
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide
CID 28662112

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide?
The IUPAC name of (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide (CID 28661972) is (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide.
What is the SMILES notation for (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide?
The canonical SMILES for (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide is Cc1cc2sc(NC(=O)[C@H](C)Cl)nc2cc1Br.
What is the InChIKey of (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide?
The InChIKey is DMLDMNPOYXUGKK-LURJTMIESA-N. The full InChI is InChI=1S/C11H10BrClN2OS/c1-5-3-9-8(4-7(5)12)14-11(17-9)15-10(16)6(2)13/h3-4,6H,1-2H3,(H,14,15,16)/t6-/m0/s1.
What are the key properties of (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide?
(2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide has a molecular weight of 333.64 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide is sourced from PubChem (CID 28661972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).