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

C21H23ClN2O3S — CID 100560006

IUPAC(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C21H23ClN2O3S/c1-5-18(27-15-7-8-16(22)13(4)10-15)20(25)23-14-6-9-17-19(11-14)28-21(26)24(17)12(2)3/h6-12,18H,5H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeySIQZINIPVSFZDB-GOSISDBHSA-N
MW418.95 g/mol
LogP5.40
Rot. Bonds6

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

(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100560006) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
PubChem CID100560006
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C21H23ClN2O3S/c1-5-18(27-15-7-8-16(22)13(4)10-15)20(25)23-14-6-9-17-19(11-14)28-21(26)24(17)12(2)3/h6-12,18H,5H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeySIQZINIPVSFZDB-GOSISDBHSA-N
XLogP5.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100535564
2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244908
(2S)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 100559907
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 133244909
2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 133244822
(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100556926
(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100532643
(2R)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133224
(2R)-2-(4-chloro-3-methylphenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99133228
2-(4-chloro-3-methylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132654423
(2R)-2-(4-methoxyphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530558
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (CID 100560006) is (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C.
What is the InChIKey of (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is SIQZINIPVSFZDB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-5-18(27-15-7-8-16(22)13(4)10-15)20(25)23-14-6-9-17-19(11-14)28-21(26)24(17)12(2)3/h6-12,18H,5H2,1-4H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 418.95 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100560006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).