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

C21H23ClN2O3S — CID 19213791

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCCOc1ccc2nc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)sc2c1
InChIInChI=1S/C21H23ClN2O3S/c1-5-8-26-15-6-7-17-18(11-15)28-21(23-17)24-20(25)14(4)27-16-9-12(2)19(22)13(3)10-16/h6-7,9-11,14H,5,8H2,1-4H3,(H,23,24,25)
InChIKeyTYEQSNFZAOGQEF-UHFFFAOYSA-N
MW418.95 g/mol
LogP5.76
Rot. Bonds7

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

2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19213791) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID19213791
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCCOc1ccc2nc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)sc2c1
InChIInChI=1S/C21H23ClN2O3S/c1-5-8-26-15-6-7-17-18(11-15)28-21(23-17)24-20(25)14(4)27-16-9-12(2)19(22)13(3)10-16/h6-7,9-11,14H,5,8H2,1-4H3,(H,23,24,25)
InChIKeyTYEQSNFZAOGQEF-UHFFFAOYSA-N
XLogP5.76
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 2968089
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-(5-propoxy-[1,3]thiazolo[4,5-f]quinolin-2-yl)propanamide
CID 35577154
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
2-(2-methylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213777
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19220108
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide
CID 28662112

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide (CID 19213791) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide is CCCOc1ccc2nc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)sc2c1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is TYEQSNFZAOGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-5-8-26-15-6-7-17-18(11-15)28-21(23-17)24-20(25)14(4)27-16-9-12(2)19(22)13(3)10-16/h6-7,9-11,14H,5,8H2,1-4H3,(H,23,24,25).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 418.95 g/mol, XLogP of 5.76, 7 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-(6-propoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19213791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).