(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C21H24N2O3S — CID 100547532

IUPAC(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC
InChIInChI=1S/C21H24N2O3S/c1-5-17(26-18-10-7-13(3)11-14(18)4)20(24)22-15-8-9-16-19(12-15)27-21(25)23(16)6-2/h7-12,17H,5-6H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyKNHKIDVBNMSRMH-KRWDZBQOSA-N
MW384.50 g/mol
LogP4.50
Rot. Bonds6

About (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100547532) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100547532
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC
InChIInChI=1S/C21H24N2O3S/c1-5-17(26-18-10-7-13(3)11-14(18)4)20(24)22-15-8-9-16-19(12-15)27-21(25)23(16)6-2/h7-12,17H,5-6H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyKNHKIDVBNMSRMH-KRWDZBQOSA-N
XLogP4.50
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133235126
(2S)-2-(2-chlorophenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100544446
(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547502
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
CID 100543193
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100556926
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100548035
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546302
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100547532) is (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc2c(c1)sc(=O)n2CC.
What is the InChIKey of (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is KNHKIDVBNMSRMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-17(26-18-10-7-13(3)11-14(18)4)20(24)22-15-8-9-16-19(12-15)27-21(25)23(16)6-2/h7-12,17H,5-6H2,1-4H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 384.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100547532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).