(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide

C21H24N2O3S — CID 100544357

IUPAC(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)ccc21
InChIInChI=1S/C21H24N2O3S/c1-5-23-17-11-10-15(12-19(17)27-21(23)25)22-20(24)14(4)26-18-9-7-6-8-16(18)13(2)3/h6-14H,5H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyJMWHVYUTXOZYQG-AWEZNQCLSA-N
MW384.50 g/mol
LogP4.61
Rot. Bonds6

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

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide (PubChem CID 100544357) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide
PubChem CID100544357
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)ccc21
InChIInChI=1S/C21H24N2O3S/c1-5-23-17-11-10-15(12-19(17)27-21(23)25)22-20(24)14(4)26-18-9-7-6-8-16(18)13(2)3/h6-14H,5H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyJMWHVYUTXOZYQG-AWEZNQCLSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-naphthalen-1-yloxypropanamide
CID 100543359
(2R)-2-(2,3-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100544384
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
CID 100543193
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133235010
(2S)-2-(2-chlorophenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100544446
2-ethoxy-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 46249436
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-phenylsulfanylpropanamide
CID 133203750
2-naphthalen-1-yloxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244800
2-(2-methoxyphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244855
(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxypropanamide
CID 100531474
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide?
The IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide (CID 100544357) is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide is CCn1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)ccc21.
What is the InChIKey of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide?
The InChIKey is JMWHVYUTXOZYQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-23-17-11-10-15(12-19(17)27-21(23)25)22-20(24)14(4)26-18-9-7-6-8-16(18)13(2)3/h6-14H,5H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide?
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-propan-2-ylphenoxy)propanamide has a molecular weight of 384.50 g/mol, XLogP of 4.61, 6 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-(2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 100544357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).