2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide

C23H22Cl2N4O2S — CID 50880792

IUPAC2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
SMILESCc1cc(C)n(-c2nc3cc(C)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)c(C)c3s2)n1
InChIInChI=1S/C23H22Cl2N4O2S/c1-11-8-18-21(32-23(26-18)29-13(3)9-12(2)28-29)14(4)20(11)27-22(30)15(5)31-19-7-6-16(24)10-17(19)25/h6-10,15H,1-5H3,(H,27,30)
InChIKeyMJDUMBKOKOQYFH-UHFFFAOYSA-N
MW489.43 g/mol
LogP6.43
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide

2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 50880792) has the molecular formula C23H22Cl2N4O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
PubChem CID50880792
Molecular FormulaC23H22Cl2N4O2S
Molecular Weight489.43 g/mol
Exact Mass488.08
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
SMILESCc1cc(C)n(-c2nc3cc(C)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)c(C)c3s2)n1
InChIInChI=1S/C23H22Cl2N4O2S/c1-11-8-18-21(32-23(26-18)29-13(3)9-12(2)28-29)14(4)20(11)27-22(30)15(5)31-19-7-6-16(24)10-17(19)25/h6-10,15H,1-5H3,(H,27,30)
InChIKeyMJDUMBKOKOQYFH-UHFFFAOYSA-N
XLogP6.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 50880791
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-methoxyphenoxy)acetamide
CID 50880758
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880375
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7939457
2-(2,4-dichlorophenoxy)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 4249290
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 100647396
2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 119033150
(2S)-2-(2,4-dichlorophenoxy)-N-(4-methylpyrimidin-2-yl)propanamide
CID 1094229
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
N-(3-acetamido-2-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 134019274

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide (CID 50880792) is 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide is Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)c(C)c3s2)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is MJDUMBKOKOQYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2S/c1-11-8-18-21(32-23(26-18)29-13(3)9-12(2)28-29)14(4)20(11)27-22(30)15(5)31-19-7-6-16(24)10-17(19)25/h6-10,15H,1-5H3,(H,27,30).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide?
2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 489.43 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 50880792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).