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

C18H17Cl2N3O2S — CID 50880791

IUPACN-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCc1cc2nc(N)sc2c(C)c1NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O2S/c1-8-6-13-16(26-18(21)22-13)9(2)15(8)23-17(24)10(3)25-14-5-4-11(19)7-12(14)20/h4-7,10H,1-3H3,(H2,21,22)(H,23,24)
InChIKeyGPMSACMVJWOZGQ-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.21
Rot. Bonds4

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

N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 50880791) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID50880791
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC NameN-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCc1cc2nc(N)sc2c(C)c1NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O2S/c1-8-6-13-16(26-18(21)22-13)9(2)15(8)23-17(24)10(3)25-14-5-4-11(19)7-12(14)20/h4-7,10H,1-3H3,(H2,21,22)(H,23,24)
InChIKeyGPMSACMVJWOZGQ-UHFFFAOYSA-N
XLogP5.21
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
CID 50880792
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 100804759
2-(2,4-dichlorophenoxy)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 4249290
(2R)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867630
(2S)-2-(2,4-dichlorophenoxy)-N-(4-methylpyrimidin-2-yl)propanamide
CID 1094229
(2S)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867631
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7939457
2-(2,4-dichlorophenoxy)-N-(4,6-dichloropyrimidin-2-yl)propanamide
CID 141112918
N-(4-amino-2-chlorophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 110209226
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide (CID 50880791) is N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide is Cc1cc2nc(N)sc2c(C)c1NC(=O)C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is GPMSACMVJWOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c1-8-6-13-16(26-18(21)22-13)9(2)15(8)23-17(24)10(3)25-14-5-4-11(19)7-12(14)20/h4-7,10H,1-3H3,(H2,21,22)(H,23,24).
What are the key properties of N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide?
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 410.33 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 50880791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).