2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C20H21ClN2O3S — CID 133235010

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)ccc21
InChIInChI=1S/C20H21ClN2O3S/c1-5-23-16-7-6-14(10-17(16)27-20(23)25)22-19(24)13(4)26-15-8-11(2)18(21)12(3)9-15/h6-10,13H,5H2,1-4H3,(H,22,24)
InChIKeyVNVBAPQMSWMMRQ-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.76
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 133235010) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
PubChem CID133235010
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)ccc21
InChIInChI=1S/C20H21ClN2O3S/c1-5-23-16-7-6-14(10-17(16)27-20(23)25)22-19(24)13(4)26-15-8-11(2)18(21)12(3)9-15/h6-10,13H,5H2,1-4H3,(H,22,24)
InChIKeyVNVBAPQMSWMMRQ-UHFFFAOYSA-N
XLogP4.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.76
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-(4-methylphenoxy)propanamide
CID 100543193
(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
2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244908
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanamide
CID 21367833
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
(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547532
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633
(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 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 133235010) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is CCn1c(=O)sc2cc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)ccc21.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is VNVBAPQMSWMMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-5-23-16-7-6-14(10-17(16)27-20(23)25)22-19(24)13(4)26-15-8-11(2)18(21)12(3)9-15/h6-10,13H,5H2,1-4H3,(H,22,24).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 404.92 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 133235010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).