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

C21H22Cl2N2O2S — CID 17335910

IUPAC2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C21H22Cl2N2O2S/c1-20(2,3)12-6-8-13(9-7-12)27-21(4,5)18(26)25-19-24-17-15(28-19)11-10-14(22)16(17)23/h6-11H,1-5H3,(H,24,25,26)
InChIKeyIVJBKCSYZSJVKN-UHFFFAOYSA-N
MW437.39 g/mol
LogP6.70
Rot. Bonds4

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

2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 17335910) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID17335910
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC Name2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C21H22Cl2N2O2S/c1-20(2,3)12-6-8-13(9-7-12)27-21(4,5)18(26)25-19-24-17-15(28-19)11-10-14(22)16(17)23/h6-11H,1-5H3,(H,24,25,26)
InChIKeyIVJBKCSYZSJVKN-UHFFFAOYSA-N
XLogP6.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 5161471
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40605559
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17274238
2-(4-chlorophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 43980508
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 43988757
2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 1308911
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680976

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 17335910) is 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide is CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is IVJBKCSYZSJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-20(2,3)12-6-8-13(9-7-12)27-21(4,5)18(26)25-19-24-17-15(28-19)11-10-14(22)16(17)23/h6-11H,1-5H3,(H,24,25,26).
What are the key properties of 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide?
2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 437.39 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 17335910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).