(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide

C19H20N2O3S — CID 100543193

IUPAC(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccc(C)cc3)ccc21
InChIInChI=1S/C19H20N2O3S/c1-4-21-16-10-7-14(11-17(16)25-19(21)23)20-18(22)13(3)24-15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyTVGXOWBJUJSLAL-ZDUSSCGKSA-N
MW356.45 g/mol
LogP3.80
Rot. Bonds5

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

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide (PubChem CID 100543193) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
PubChem CID100543193
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccc(C)cc3)ccc21
InChIInChI=1S/C19H20N2O3S/c1-4-21-16-10-7-14(11-17(16)25-19(21)23)20-18(22)13(3)24-15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyTVGXOWBJUJSLAL-ZDUSSCGKSA-N
XLogP3.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133235010
(2R)-2-(2,3-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100544384
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-(2-propan-2-ylphenoxy)propanamide
CID 100544357
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-naphthalen-1-yloxypropanamide
CID 100543359
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547502
(2R)-N-(9-ethylcarbazol-3-yl)-2-(4-methylphenoxy)propanamide
CID 1019882
2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133235126
(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547532
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100537338
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide (CID 100543193) is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide is CCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccc(C)cc3)ccc21.
What is the InChIKey of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide?
The InChIKey is TVGXOWBJUJSLAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-21-16-10-7-14(11-17(16)25-19(21)23)20-18(22)13(3)24-15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide?
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide has a molecular weight of 356.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 100543193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).