2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide

C17H13Cl3N2O2S — CID 5161471

IUPAC2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C17H13Cl3N2O2S/c1-17(2,24-10-5-3-9(18)4-6-10)15(23)22-16-21-14-12(25-16)8-7-11(19)13(14)20/h3-8H,1-2H3,(H,21,22,23)
InChIKeyNJPKDGGJGUIOGB-UHFFFAOYSA-N
MW415.73 g/mol
LogP6.05
Rot. Bonds4

About 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide

2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 5161471) has the molecular formula C17H13Cl3N2O2S and a molecular weight of 415.73 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID5161471
Molecular FormulaC17H13Cl3N2O2S
Molecular Weight415.73 g/mol
Exact Mass413.98
IUPAC Name2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C17H13Cl3N2O2S/c1-17(2,24-10-5-3-9(18)4-6-10)15(23)22-16-21-14-12(25-16)8-7-11(19)13(14)20/h3-8H,1-2H3,(H,21,22,23)
InChIKeyNJPKDGGJGUIOGB-UHFFFAOYSA-N
XLogP6.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17335910
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 1308911
2-(4-chlorophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 43980508
2-(4-chlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 91680974
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680976
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128894
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
2-(4-chlorophenoxy)-2-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17321003
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 5161471) is 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is NJPKDGGJGUIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2S/c1-17(2,24-10-5-3-9(18)4-6-10)15(23)22-16-21-14-12(25-16)8-7-11(19)13(14)20/h3-8H,1-2H3,(H,21,22,23).
What are the key properties of 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 415.73 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 5161471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).