(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide

C12H15ClN2O2S — CID 92660282

IUPAC(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](Cl)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C12H15ClN2O2S/c1-6(13)10(17)15-11-14-7-4-12(2,3)5-8(16)9(7)18-11/h6H,4-5H2,1-3H3,(H,14,15,17)/t6-/m1/s1
InChIKeyCHBARQOWYDZXCS-ZCFIWIBFSA-N
MW286.78 g/mol
LogP2.86
Rot. Bonds2

About (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide

(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 92660282) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID92660282
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](Cl)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C12H15ClN2O2S/c1-6(13)10(17)15-11-14-7-4-12(2,3)5-8(16)9(7)18-11/h6H,4-5H2,1-3H3,(H,14,15,17)/t6-/m1/s1
InChIKeyCHBARQOWYDZXCS-ZCFIWIBFSA-N
XLogP2.86
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide (CID 92660282) is (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide is C[C@@H](Cl)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is CHBARQOWYDZXCS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-6(13)10(17)15-11-14-7-4-12(2,3)5-8(16)9(7)18-11/h6H,4-5H2,1-3H3,(H,14,15,17)/t6-/m1/s1.
What are the key properties of (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide?
(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 286.78 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 92660282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).