N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide

C17H14Br2N2OS — CID 17110415

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C17H14Br2N2OS/c1-9(2)16(22)21-15-11(7-10(18)8-12(15)19)17-20-13-5-3-4-6-14(13)23-17/h3-9H,1-2H3,(H,21,22)
InChIKeyDFMZUZGQYVOURH-UHFFFAOYSA-N
MW454.19 g/mol
LogP6.08
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide (PubChem CID 17110415) has the molecular formula C17H14Br2N2OS and a molecular weight of 454.19 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
PubChem CID17110415
Molecular FormulaC17H14Br2N2OS
Molecular Weight454.19 g/mol
Exact Mass451.92
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C17H14Br2N2OS/c1-9(2)16(22)21-15-11(7-10(18)8-12(15)19)17-20-13-5-3-4-6-14(13)23-17/h3-9H,1-2H3,(H,21,22)
InChIKeyDFMZUZGQYVOURH-UHFFFAOYSA-N
XLogP6.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.19
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
CID 17318493
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542374
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17316265
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
CID 17316168
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17318560
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318481
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 17318563
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid
CID 28691810

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide (CID 17110415) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide is CC(C)C(=O)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide?
The InChIKey is DFMZUZGQYVOURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2OS/c1-9(2)16(22)21-15-11(7-10(18)8-12(15)19)17-20-13-5-3-4-6-14(13)23-17/h3-9H,1-2H3,(H,21,22).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide has a molecular weight of 454.19 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide is sourced from PubChem (CID 17110415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).