N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide

C20H13BrN2OS — CID 2067806

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2OS/c21-14-11-9-13(10-12-14)19(24)22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)25-20/h1-12H,(H,22,24)
InChIKeyBBQYJKUCIXKKCZ-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.98
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide (PubChem CID 2067806) has the molecular formula C20H13BrN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
PubChem CID2067806
Molecular FormulaC20H13BrN2OS
Molecular Weight409.31 g/mol
Exact Mass407.99
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2OS/c21-14-11-9-13(10-12-14)19(24)22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)25-20/h1-12H,(H,22,24)
InChIKeyBBQYJKUCIXKKCZ-UHFFFAOYSA-N
XLogP5.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5068021
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide (CID 2067806) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide is O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide?
The InChIKey is BBQYJKUCIXKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2OS/c21-14-11-9-13(10-12-14)19(24)22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)25-20/h1-12H,(H,22,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide has a molecular weight of 409.31 g/mol, XLogP of 5.98, 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)phenyl]-4-bromobenzamide is sourced from PubChem (CID 2067806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).