(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

C12H13ClN2OS — CID 28661952

IUPAC(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc2nc(NC(=O)[C@H](C)Cl)sc2cc1C
InChIInChI=1S/C12H13ClN2OS/c1-6-4-9-10(5-7(6)2)17-12(14-9)15-11(16)8(3)13/h4-5,8H,1-3H3,(H,14,15,16)/t8-/m0/s1
InChIKeyKKLSIDQOGOHJBH-QMMMGPOBSA-N
MW268.77 g/mol
LogP3.48
Rot. Bonds2

About (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 28661952) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID28661952
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc2nc(NC(=O)[C@H](C)Cl)sc2cc1C
InChIInChI=1S/C12H13ClN2OS/c1-6-4-9-10(5-7(6)2)17-12(14-9)15-11(16)8(3)13/h4-5,8H,1-3H3,(H,14,15,16)/t8-/m0/s1
InChIKeyKKLSIDQOGOHJBH-QMMMGPOBSA-N
XLogP3.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.48
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)-N-(5-bromo-6-methyl-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28661972
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7524836
(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
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28662008
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 8670065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (CID 28661952) is (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is Cc1cc2nc(NC(=O)[C@H](C)Cl)sc2cc1C.
What is the InChIKey of (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is KKLSIDQOGOHJBH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-6-4-9-10(5-7(6)2)17-12(14-9)15-11(16)8(3)13/h4-5,8H,1-3H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 268.77 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 28661952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).