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

C21H15BrN2OS — CID 54858237

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide
SMILESO=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2OS/c22-16-9-7-15(8-10-16)21(25)23-17-11-5-14(6-12-17)13-20-24-18-3-1-2-4-19(18)26-20/h1-12H,13H2,(H,23,25)
InChIKeyVTORPXIWXWWIDI-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.90
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide (PubChem CID 54858237) has the molecular formula C21H15BrN2OS and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide
PubChem CID54858237
Molecular FormulaC21H15BrN2OS
Molecular Weight423.34 g/mol
Exact Mass422.01
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide
SMILESO=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2OS/c22-16-9-7-15(8-10-16)21(25)23-17-11-5-14(6-12-17)13-20-24-18-3-1-2-4-19(18)26-20/h1-12H,13H2,(H,23,25)
InChIKeyVTORPXIWXWWIDI-UHFFFAOYSA-N
XLogP5.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide (CID 54858237) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide is O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide?
The InChIKey is VTORPXIWXWWIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2OS/c22-16-9-7-15(8-10-16)21(25)23-17-11-5-14(6-12-17)13-20-24-18-3-1-2-4-19(18)26-20/h1-12H,13H2,(H,23,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide has a molecular weight of 423.34 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromobenzamide is sourced from PubChem (CID 54858237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).