2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

C20H21ClN2O3S — CID 133244908

IUPAC2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1Cl
InChIInChI=1S/C20H21ClN2O3S/c1-11(2)23-17-8-5-14(10-18(17)27-20(23)25)22-19(24)13(4)26-15-6-7-16(21)12(3)9-15/h5-11,13H,1-4H3,(H,22,24)
InChIKeyUXOAKPCCKWWVDX-UHFFFAOYSA-N
MW404.92 g/mol
LogP5.01
Rot. Bonds5

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

2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 133244908) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID133244908
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1Cl
InChIInChI=1S/C20H21ClN2O3S/c1-11(2)23-17-8-5-14(10-18(17)27-20(23)25)22-19(24)13(4)26-15-6-7-16(21)12(3)9-15/h5-11,13H,1-4H3,(H,22,24)
InChIKeyUXOAKPCCKWWVDX-UHFFFAOYSA-N
XLogP5.01
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100560006
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
2-(2-methoxyphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244855
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133235010
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100535564
2-naphthalen-1-yloxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244800
2-(4-chloro-3-methylphenoxy)-N-(3-propan-2-yloxyphenyl)propanamide
CID 132652829
(2S)-2-(3-chlorophenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100532433
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
CID 100543193
2-(4-chloro-3-methylphenoxy)-N-(4-iodophenyl)propanamide
CID 53265997
(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxypropanamide
CID 100531474
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 26802583

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (CID 133244908) is 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is Cc1cc(OC(C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is UXOAKPCCKWWVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-11(2)23-17-8-5-14(10-18(17)27-20(23)25)22-19(24)13(4)26-15-6-7-16(21)12(3)9-15/h5-11,13H,1-4H3,(H,22,24).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 404.92 g/mol, XLogP of 5.01, 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-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 133244908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).