N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide

C17H15BrClN3O2S — CID 91680763

IUPACN-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)c2nc(N)sc2c1
InChIInChI=1S/C17H15BrClN3O2S/c1-17(2,24-11-5-3-9(18)4-6-11)15(23)21-10-7-12(19)14-13(8-10)25-16(20)22-14/h3-8H,1-2H3,(H2,20,22)(H,21,23)
InChIKeyBHBWFDROBJUGEU-UHFFFAOYSA-N
MW440.75 g/mol
LogP5.09
Rot. Bonds4

About N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide

N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide (PubChem CID 91680763) has the molecular formula C17H15BrClN3O2S and a molecular weight of 440.75 g/mol. Its IUPAC name is N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide
PubChem CID91680763
Molecular FormulaC17H15BrClN3O2S
Molecular Weight440.75 g/mol
Exact Mass438.98
IUPAC NameN-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)c2nc(N)sc2c1
InChIInChI=1S/C17H15BrClN3O2S/c1-17(2,24-11-5-3-9(18)4-6-11)15(23)21-10-7-12(19)14-13(8-10)25-16(20)22-14/h3-8H,1-2H3,(H2,20,22)(H,21,23)
InChIKeyBHBWFDROBJUGEU-UHFFFAOYSA-N
XLogP5.09
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-4-ethoxy-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680834
N-(2-amino-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680717
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680976
2-(4-chlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 91680974
N-(4-amino-2-chloro-6-methylphenyl)-2-(4-bromophenoxy)-2-methylpropanamide
CID 100828380
4-bromo-N-(4-chloro-2-hydrazinyl-1,3-benzothiazol-6-yl)benzamide
CID 91680524
N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)butanamide
CID 91680334
N-(4-chloro-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-methoxybenzamide
CID 91680598
N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-4-fluorobenzamide
CID 91680533
2-(4-bromophenoxy)-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 43902672
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3,5-dichloro-4-methoxybenzamide
CID 91680662
N-(4-bromophenyl)-2-methyl-2-phenoxypropanamide
CID 11858792

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide?
The IUPAC name of N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide (CID 91680763) is N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide?
The canonical SMILES for N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)c2nc(N)sc2c1.
What is the InChIKey of N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide?
The InChIKey is BHBWFDROBJUGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O2S/c1-17(2,24-11-5-3-9(18)4-6-11)15(23)21-10-7-12(19)14-13(8-10)25-16(20)22-14/h3-8H,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide?
N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide has a molecular weight of 440.75 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chloro-1,3-benzothiazol-6-yl)-2-(4-bromophenoxy)-2-methylpropanamide is sourced from PubChem (CID 91680763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).