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

C19H19ClN2O3S — CID 100535564

IUPAC(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C19H19ClN2O3S/c1-4-16(25-13-6-7-14(20)11(2)9-13)18(23)21-12-5-8-15-17(10-12)26-19(24)22(15)3/h5-10,16H,4H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyKUZPCCUTARPWMN-INIZCTEOSA-N
MW390.89 g/mol
LogP4.36
Rot. Bonds5

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

(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100535564) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100535564
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C19H19ClN2O3S/c1-4-16(25-13-6-7-14(20)11(2)9-13)18(23)21-12-5-8-15-17(10-12)26-19(24)22(15)3/h5-10,16H,4H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyKUZPCCUTARPWMN-INIZCTEOSA-N
XLogP4.36
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100560006
(2R)-2-(4-methoxyphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530558
2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100531271
(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-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244908
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
4-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzamide
CID 17217156
(2R)-2-(4-tert-butylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547502
2-(4-chloro-3-methylphenoxy)-N-[4-(cyanomethyl)phenyl]butanamide
CID 132652405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100535564) is (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is KUZPCCUTARPWMN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-4-16(25-13-6-7-14(20)11(2)9-13)18(23)21-12-5-8-15-17(10-12)26-19(24)22(15)3/h5-10,16H,4H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 390.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100535564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).